REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ivg_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QXXXXXXXXX XXXTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 I N 3.531 124.092 120.570 -0.015 0.000 2.529 3 I HA 0.256 4.417 4.170 -0.015 0.000 0.284 3 I C -1.575 174.542 176.117 -0.001 0.000 1.082 3 I CA -1.406 59.879 61.300 -0.025 0.000 1.406 3 I CB 0.963 38.942 38.000 -0.036 0.000 1.405 3 I HN 0.479 nan 8.210 nan 0.000 0.548 4 P HA 0.059 nan 4.420 nan 0.000 0.269 4 P C -0.695 176.663 177.300 0.095 0.000 1.217 4 P CA -0.385 62.756 63.100 0.067 0.000 0.783 4 P CB 0.428 32.180 31.700 0.087 0.000 0.898 5 A N 2.179 125.057 122.820 0.096 0.000 2.488 5 A HA 0.315 4.627 4.320 -0.015 0.000 0.249 5 A C -0.592 177.004 177.584 0.020 0.000 1.083 5 A CA 0.194 52.218 52.037 -0.022 0.000 0.768 5 A CB -0.874 18.060 19.000 -0.110 0.000 1.017 5 A HN 0.510 nan 8.150 nan 0.000 0.496 6 F N 4.369 124.185 119.950 -0.223 0.000 2.507 6 F HA 0.428 4.947 4.527 -0.014 0.000 0.328 6 F C -0.487 175.140 175.800 -0.287 0.000 1.136 6 F CA -0.614 57.298 58.000 -0.146 0.000 0.930 6 F CB 1.307 40.303 39.000 -0.008 0.000 1.166 6 F HN 0.635 nan 8.300 nan 0.000 0.436 7 H N 6.507 125.199 119.070 -0.630 0.000 2.597 7 H HA 0.310 4.858 4.556 -0.013 0.000 0.303 7 H C -2.496 172.332 175.328 -0.834 0.000 1.057 7 H CA -2.082 53.650 56.048 -0.527 0.000 1.261 7 H CB 0.923 30.511 29.762 -0.290 0.000 1.397 7 H HN 0.368 nan 8.280 nan 0.000 0.461 8 P HA 0.038 nan 4.420 nan 0.000 0.269 8 P C 1.133 178.359 177.300 -0.123 0.000 1.209 8 P CA 0.625 63.595 63.100 -0.216 0.000 0.776 8 P CB 0.678 32.422 31.700 0.073 0.000 0.876 9 G N 0.656 109.427 108.800 -0.048 0.000 2.184 9 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.264 9 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.264 9 G C -0.035 174.835 174.900 -0.050 0.000 0.975 9 G CA 0.013 45.099 45.100 -0.023 0.000 0.642 9 G HN 0.587 nan 8.290 nan 0.000 0.536 10 E N -0.971 119.168 120.200 -0.103 0.000 2.263 10 E HA 0.571 4.913 4.350 -0.015 0.000 0.264 10 E C -0.583 175.977 176.600 -0.067 0.000 0.923 10 E CA -1.259 55.090 56.400 -0.086 0.000 0.802 10 E CB 1.948 31.588 29.700 -0.100 0.000 1.228 10 E HN 0.126 nan 8.360 nan 0.000 0.417 11 L N 3.234 124.434 121.223 -0.037 0.000 2.485 11 L HA 0.113 4.444 4.340 -0.015 0.000 0.279 11 L C -0.728 176.119 176.870 -0.039 0.000 1.124 11 L CA 0.207 55.039 54.840 -0.014 0.000 0.888 11 L CB -0.456 41.597 42.059 -0.009 0.000 1.217 11 L HN 0.336 nan 8.230 nan 0.000 0.464 12 N N 4.694 123.381 118.700 -0.022 0.000 2.426 12 N HA 0.307 5.038 4.740 -0.015 0.000 0.275 12 N C -1.115 174.259 175.510 -0.226 0.000 1.019 12 N CA -0.479 52.493 53.050 -0.131 0.000 0.941 12 N CB 2.092 40.573 38.487 -0.011 0.000 1.123 12 N HN 0.306 nan 8.380 nan 0.000 0.486 13 V N 3.459 123.147 119.914 -0.377 0.000 2.417 13 V HA 0.387 4.498 4.120 -0.015 0.000 0.291 13 V C -0.981 174.846 176.094 -0.444 0.000 1.024 13 V CA -0.626 61.526 62.300 -0.247 0.000 0.861 13 V CB 0.255 32.018 31.823 -0.099 0.000 0.985 13 V HN 0.503 nan 8.190 nan 0.000 0.436 14 Y N 1.847 122.238 120.300 0.152 0.000 2.409 14 Y HA 0.447 4.990 4.550 -0.012 0.000 0.343 14 Y C 1.091 177.137 175.900 0.243 0.000 0.973 14 Y CA -0.614 57.593 58.100 0.178 0.000 1.064 14 Y CB 2.441 41.004 38.460 0.173 0.000 1.207 14 Y HN 0.520 nan 8.280 nan 0.000 0.452 15 S N 0.944 116.832 115.700 0.313 0.000 2.514 15 S HA 0.259 4.720 4.470 -0.015 0.000 0.223 15 S C 0.690 175.457 174.600 0.278 0.000 1.046 15 S CA 0.051 58.378 58.200 0.211 0.000 0.914 15 S CB 0.328 63.587 63.200 0.098 0.000 0.807 15 S HN 0.672 nan 8.310 nan 0.000 0.497 16 A N 2.730 125.718 122.820 0.280 0.000 2.354 16 A HA 0.508 4.819 4.320 -0.015 0.000 0.281 16 A C -1.727 175.995 177.584 0.230 0.000 1.174 16 A CA -1.436 50.723 52.037 0.204 0.000 0.828 16 A CB 0.235 19.308 19.000 0.122 0.000 1.099 16 A HN 0.059 nan 8.150 nan 0.000 0.516 17 P HA -0.145 nan 4.420 nan 0.000 0.218 17 P C 1.688 178.909 177.300 -0.131 0.000 1.148 17 P CA 1.879 64.999 63.100 0.034 0.000 0.822 17 P CB 0.245 31.993 31.700 0.080 0.000 0.784 18 G N -0.363 108.401 108.800 -0.059 0.000 2.402 18 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.216 18 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.216 18 G C 1.218 176.041 174.900 -0.128 0.000 1.162 18 G CA 0.777 45.825 45.100 -0.086 0.000 0.777 18 G HN 0.173 nan 8.290 nan 0.000 0.539 19 D N -0.144 120.192 120.400 -0.105 0.000 2.097 19 D HA -0.084 4.547 4.640 -0.015 0.000 0.197 19 D C 2.574 178.627 176.300 -0.412 0.000 0.984 19 D CA 0.732 54.630 54.000 -0.170 0.000 0.826 19 D CB -0.594 40.202 40.800 -0.007 0.000 0.973 19 D HN 0.113 nan 8.370 nan 0.000 0.460 20 V N 0.641 120.278 119.914 -0.461 0.000 2.515 20 V HA -0.177 3.934 4.120 -0.015 0.000 0.250 20 V C 2.147 177.955 176.094 -0.476 0.000 1.058 20 V CA 1.918 63.848 62.300 -0.617 0.000 1.064 20 V CB -0.496 30.903 31.823 -0.707 0.000 0.675 20 V HN 0.186 nan 8.190 nan 0.000 0.461 21 A N -0.139 122.448 122.820 -0.389 0.000 1.892 21 A HA -0.284 4.027 4.320 -0.015 0.000 0.218 21 A C 1.962 179.403 177.584 -0.239 0.000 1.188 21 A CA 2.287 54.156 52.037 -0.279 0.000 0.631 21 A CB -0.829 18.042 19.000 -0.215 0.000 0.822 21 A HN 0.620 nan 8.150 nan 0.000 0.447 22 D N -0.432 119.829 120.400 -0.231 0.000 2.117 22 D HA -0.093 4.538 4.640 -0.015 0.000 0.197 22 D C 2.100 178.265 176.300 -0.224 0.000 0.987 22 D CA 1.508 55.393 54.000 -0.192 0.000 0.829 22 D CB -0.528 40.180 40.800 -0.154 0.000 0.961 22 D HN 0.235 nan 8.370 nan 0.000 0.460 23 V N 0.607 120.332 119.914 -0.315 0.000 2.358 23 V HA -0.195 3.916 4.120 -0.015 0.000 0.246 23 V C 2.599 178.488 176.094 -0.341 0.000 1.047 23 V CA 1.723 63.816 62.300 -0.345 0.000 1.035 23 V CB -0.535 31.006 31.823 -0.470 0.000 0.658 23 V HN 0.183 nan 8.190 nan 0.000 0.452 24 S N -0.260 115.249 115.700 -0.318 0.000 2.353 24 S HA -0.282 4.179 4.470 -0.015 0.000 0.222 24 S C 2.239 176.716 174.600 -0.205 0.000 1.035 24 S CA 2.154 60.199 58.200 -0.258 0.000 1.025 24 S CB -0.321 62.743 63.200 -0.228 0.000 0.902 24 S HN 0.542 nan 8.310 nan 0.000 0.440 25 R N 0.504 120.896 120.500 -0.181 0.000 2.083 25 R HA -0.079 4.252 4.340 -0.015 0.000 0.237 25 R C 2.428 178.649 176.300 -0.132 0.000 1.137 25 R CA 1.546 57.564 56.100 -0.137 0.000 0.951 25 R CB -0.787 29.441 30.300 -0.120 0.000 0.851 25 R HN 0.463 nan 8.270 nan 0.000 0.434 26 A N 0.879 123.608 122.820 -0.150 0.000 1.940 26 A HA -0.162 4.149 4.320 -0.015 0.000 0.219 26 A C 2.199 179.691 177.584 -0.153 0.000 1.176 26 A CA 1.401 53.357 52.037 -0.136 0.000 0.631 26 A CB -0.538 18.379 19.000 -0.137 0.000 0.814 26 A HN 0.382 nan 8.150 nan 0.000 0.446 27 L N -1.530 119.563 121.223 -0.217 0.000 2.109 27 L HA -0.118 4.214 4.340 -0.015 0.000 0.207 27 L C 2.718 179.503 176.870 -0.142 0.000 1.086 27 L CA 1.377 56.079 54.840 -0.229 0.000 0.760 27 L CB -0.334 41.514 42.059 -0.351 0.000 0.910 27 L HN 0.347 nan 8.230 nan 0.000 0.437 28 R N 0.807 121.231 120.500 -0.126 0.000 2.127 28 R HA -0.132 4.200 4.340 -0.015 0.000 0.238 28 R C 1.944 178.204 176.300 -0.067 0.000 1.134 28 R CA 1.583 57.631 56.100 -0.086 0.000 0.975 28 R CB -0.587 29.665 30.300 -0.081 0.000 0.865 28 R HN 0.304 nan 8.270 nan 0.000 0.447 29 L N -0.069 121.111 121.223 -0.071 0.000 2.478 29 L HA 0.039 4.370 4.340 -0.015 0.000 0.223 29 L C 1.351 178.195 176.870 -0.043 0.000 1.140 29 L CA 1.341 56.149 54.840 -0.053 0.000 0.842 29 L CB -0.251 41.776 42.059 -0.053 0.000 0.953 29 L HN 0.347 nan 8.230 nan 0.000 0.452 30 T N -4.213 110.312 114.554 -0.049 0.000 3.176 30 T HA 0.334 4.676 4.350 -0.015 0.000 0.263 30 T C 1.259 175.944 174.700 -0.025 0.000 1.021 30 T CA 0.333 62.414 62.100 -0.032 0.000 0.905 30 T CB 0.688 69.538 68.868 -0.030 0.000 1.057 30 T HN 0.382 nan 8.240 nan 0.000 0.558 31 G N 1.878 110.661 108.800 -0.029 0.000 2.157 31 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.239 31 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.239 31 G C 0.107 174.996 174.900 -0.019 0.000 0.982 31 G CA -0.529 44.559 45.100 -0.019 0.000 0.650 31 G HN 0.603 nan 8.290 nan 0.000 0.527 32 R N 0.328 120.807 120.500 -0.035 0.000 2.490 32 R HA 0.452 4.783 4.340 -0.015 0.000 0.280 32 R C 0.332 176.614 176.300 -0.030 0.000 1.077 32 R CA -0.422 55.658 56.100 -0.033 0.000 1.065 32 R CB 0.422 30.685 30.300 -0.061 0.000 1.003 32 R HN 0.189 nan 8.270 nan 0.000 0.470 33 R N 1.701 122.194 120.500 -0.011 0.000 2.207 33 R HA 0.260 4.591 4.340 -0.015 0.000 0.334 33 R C -0.452 175.849 176.300 0.002 0.000 1.013 33 R CA -0.739 55.361 56.100 -0.000 0.000 0.858 33 R CB 1.010 31.323 30.300 0.021 0.000 1.094 33 R HN 0.250 nan 8.270 nan 0.000 0.457 34 V N 5.561 125.470 119.914 -0.010 0.000 2.432 34 V HA 0.226 4.337 4.120 -0.015 0.000 0.271 34 V C 0.482 176.600 176.094 0.039 0.000 1.046 34 V CA -0.112 62.181 62.300 -0.012 0.000 0.945 34 V CB 1.069 32.862 31.823 -0.050 0.000 0.992 34 V HN 0.525 nan 8.190 nan 0.000 0.471 35 M N 6.171 125.808 119.600 0.060 0.000 2.294 35 M HA 0.502 4.974 4.480 -0.015 0.000 0.335 35 M C -0.844 175.519 176.300 0.107 0.000 1.079 35 M CA -0.860 54.532 55.300 0.153 0.000 0.982 35 M CB 1.439 34.114 32.600 0.125 0.000 1.651 35 M HN 0.482 nan 8.290 nan 0.000 0.437 36 L N 4.313 125.631 121.223 0.158 0.000 2.307 36 L HA 0.650 4.981 4.340 -0.015 0.000 0.284 36 L C -1.061 175.863 176.870 0.090 0.000 1.023 36 L CA -0.371 54.522 54.840 0.088 0.000 0.810 36 L CB 1.524 43.615 42.059 0.052 0.000 1.231 36 L HN 0.477 nan 8.230 nan 0.000 0.423 37 V N 6.886 126.814 119.914 0.023 0.000 2.289 37 V HA 0.415 4.526 4.120 -0.015 0.000 0.272 37 V C -2.281 173.805 176.094 -0.014 0.000 1.026 37 V CA -1.319 60.967 62.300 -0.024 0.000 0.807 37 V CB 1.060 32.856 31.823 -0.044 0.000 1.044 37 V HN 0.711 nan 8.190 nan 0.000 0.443 38 P HA 0.408 nan 4.420 nan 0.000 0.281 38 P C -0.161 177.201 177.300 0.104 0.000 1.252 38 P CA 0.129 63.268 63.100 0.064 0.000 0.778 38 P CB 1.021 32.801 31.700 0.134 0.000 0.895 39 T N -0.580 114.028 114.554 0.091 0.000 2.896 39 T HA 0.540 4.882 4.350 -0.015 0.000 0.297 39 T C 0.240 174.958 174.700 0.030 0.000 1.108 39 T CA -0.851 61.266 62.100 0.028 0.000 1.004 39 T CB 1.078 69.823 68.868 -0.205 0.000 1.159 39 T HN 0.154 nan 8.240 nan 0.000 0.499 40 M N 1.888 121.492 119.600 0.006 0.000 2.738 40 M HA 0.368 4.840 4.480 -0.015 0.000 0.295 40 M C 1.165 177.424 176.300 -0.068 0.000 1.266 40 M CA 0.096 55.394 55.300 -0.004 0.000 0.985 40 M CB -0.369 32.256 32.600 0.042 0.000 1.365 40 M HN 1.247 nan 8.290 nan 0.000 0.492 41 G N 1.135 109.844 108.800 -0.151 0.000 2.697 41 G HA2 -0.111 3.840 3.960 -0.015 0.000 0.240 41 G HA3 -0.111 3.840 3.960 -0.015 0.000 0.240 41 G C 0.189 174.999 174.900 -0.149 0.000 1.346 41 G CA -0.205 44.804 45.100 -0.152 0.000 0.887 41 G HN 1.163 nan 8.290 nan 0.000 0.569 42 A N -1.997 120.781 122.820 -0.070 0.000 2.362 42 A HA -0.025 4.286 4.320 -0.015 0.000 0.290 42 A C 0.788 178.367 177.584 -0.008 0.000 1.441 42 A CA 1.749 53.787 52.037 0.001 0.000 0.743 42 A CB -1.907 17.134 19.000 0.069 0.000 1.125 42 A HN 1.837 nan 8.150 nan 0.000 0.378 43 L N 1.121 122.289 121.223 -0.091 0.000 2.461 43 L HA 0.576 4.907 4.340 -0.015 0.000 0.272 43 L C 0.947 177.895 176.870 0.131 0.000 1.197 43 L CA 0.191 54.972 54.840 -0.099 0.000 0.836 43 L CB 0.394 42.372 42.059 -0.135 0.000 1.105 43 L HN 0.890 nan 8.230 nan 0.000 0.477 44 H N -1.192 118.107 119.070 0.382 0.000 3.220 44 H HA 0.360 4.907 4.556 -0.014 0.000 0.299 44 H C 0.121 175.524 175.328 0.125 0.000 1.604 44 H CA -0.884 55.269 56.048 0.175 0.000 1.260 44 H CB 0.403 30.235 29.762 0.117 0.000 1.846 44 H HN 0.310 nan 8.280 nan 0.000 0.632 45 E N 0.104 120.530 120.200 0.378 0.000 2.204 45 E HA -0.082 4.260 4.350 -0.015 0.000 0.195 45 E C 2.070 178.802 176.600 0.220 0.000 0.990 45 E CA 1.229 57.759 56.400 0.217 0.000 0.821 45 E CB -0.604 29.170 29.700 0.124 0.000 0.750 45 E HN 0.833 nan 8.360 nan 0.000 0.477 46 G N 0.423 109.468 108.800 0.408 0.000 2.421 46 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.216 46 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.216 46 G C 1.256 176.164 174.900 0.013 0.000 1.171 46 G CA 1.134 46.352 45.100 0.196 0.000 0.775 46 G HN 0.371 nan 8.290 nan 0.000 0.543 47 H N 0.276 119.315 119.070 -0.050 0.000 2.319 47 H HA 0.024 4.571 4.556 -0.015 0.000 0.299 47 H C 2.632 177.938 175.328 -0.036 0.000 1.092 47 H CA 1.298 57.285 56.048 -0.102 0.000 1.302 47 H CB -0.149 29.479 29.762 -0.222 0.000 1.373 47 H HN 0.248 nan 8.280 nan 0.000 0.497 48 L N 0.069 121.354 121.223 0.103 0.000 2.131 48 L HA -0.144 4.187 4.340 -0.015 0.000 0.210 48 L C 2.813 179.701 176.870 0.031 0.000 1.092 48 L CA 0.674 55.547 54.840 0.054 0.000 0.759 48 L CB -0.572 41.520 42.059 0.055 0.000 0.903 48 L HN 0.351 nan 8.230 nan 0.000 0.435 49 A N 0.723 123.572 122.820 0.048 0.000 1.908 49 A HA -0.176 4.135 4.320 -0.015 0.000 0.218 49 A C 2.288 179.884 177.584 0.019 0.000 1.181 49 A CA 1.528 53.589 52.037 0.039 0.000 0.627 49 A CB -0.692 18.345 19.000 0.061 0.000 0.818 49 A HN 0.366 nan 8.150 nan 0.000 0.445 50 L N -0.662 120.578 121.223 0.027 0.000 1.989 50 L HA -0.187 4.145 4.340 -0.015 0.000 0.211 50 L C 2.534 179.294 176.870 -0.182 0.000 1.071 50 L CA 1.366 56.201 54.840 -0.009 0.000 0.749 50 L CB -0.941 41.147 42.059 0.049 0.000 0.890 50 L HN 0.237 nan 8.230 nan 0.000 0.431 51 V N 0.043 119.887 119.914 -0.117 0.000 2.282 51 V HA -0.324 3.787 4.120 -0.015 0.000 0.249 51 V C 2.684 178.671 176.094 -0.177 0.000 1.057 51 V CA 1.960 64.167 62.300 -0.154 0.000 1.032 51 V CB -0.660 31.121 31.823 -0.070 0.000 0.645 51 V HN 0.412 nan 8.190 nan 0.000 0.447 52 R N -0.177 120.259 120.500 -0.107 0.000 2.075 52 R HA -0.056 4.276 4.340 -0.015 0.000 0.232 52 R C 2.448 178.682 176.300 -0.110 0.000 1.126 52 R CA 1.349 57.400 56.100 -0.081 0.000 0.963 52 R CB -0.621 29.662 30.300 -0.029 0.000 0.858 52 R HN 0.537 nan 8.270 nan 0.000 0.435 53 A N 1.191 123.933 122.820 -0.131 0.000 1.908 53 A HA -0.165 4.147 4.320 -0.015 0.000 0.218 53 A C 2.336 179.749 177.584 -0.285 0.000 1.181 53 A CA 1.852 53.829 52.037 -0.099 0.000 0.627 53 A CB -0.682 18.349 19.000 0.051 0.000 0.818 53 A HN 0.413 nan 8.150 nan 0.000 0.445 54 A N -0.664 121.706 122.820 -0.749 0.000 1.898 54 A HA -0.096 4.215 4.320 -0.015 0.000 0.216 54 A C 2.115 179.522 177.584 -0.295 0.000 1.181 54 A CA 1.581 53.084 52.037 -0.890 0.000 0.620 54 A CB -0.394 17.968 19.000 -1.064 0.000 0.819 54 A HN 0.436 nan 8.150 nan 0.000 0.442 55 K N -0.192 120.080 120.400 -0.213 0.000 2.211 55 K HA -0.172 4.140 4.320 -0.015 0.000 0.204 55 K C 2.041 178.613 176.600 -0.046 0.000 1.047 55 K CA 1.531 57.761 56.287 -0.095 0.000 0.935 55 K CB -0.146 32.312 32.500 -0.071 0.000 0.728 55 K HN 0.721 nan 8.250 nan 0.000 0.452 56 R N 0.303 120.779 120.500 -0.040 0.000 2.299 56 R HA 0.070 4.401 4.340 -0.015 0.000 0.197 56 R C 0.284 176.599 176.300 0.025 0.000 0.971 56 R CA 0.018 56.118 56.100 0.000 0.000 1.030 56 R CB -0.203 30.103 30.300 0.010 0.000 0.932 56 R HN -0.197 nan 8.270 nan 0.000 0.477 57 V N 4.006 123.943 119.914 0.038 0.000 2.485 57 V HA 0.110 4.222 4.120 -0.015 0.000 0.287 57 V C -2.024 174.093 176.094 0.037 0.000 1.022 57 V CA -1.460 60.877 62.300 0.061 0.000 1.067 57 V CB 0.568 32.453 31.823 0.103 0.000 0.967 57 V HN 0.143 nan 8.190 nan 0.000 0.479 58 P HA 0.185 nan 4.420 nan 0.000 0.264 58 P C 0.971 178.285 177.300 0.024 0.000 1.193 58 P CA 1.239 64.354 63.100 0.025 0.000 0.763 58 P CB 0.551 32.265 31.700 0.023 0.000 0.810 59 G N 2.094 110.907 108.800 0.021 0.000 2.155 59 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.257 59 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.257 59 G C 0.327 175.238 174.900 0.018 0.000 0.983 59 G CA 0.314 45.426 45.100 0.019 0.000 0.676 59 G HN 0.783 nan 8.290 nan 0.000 0.528 60 S N -1.259 114.454 115.700 0.021 0.000 2.562 60 S HA 0.552 5.014 4.470 -0.015 0.000 0.281 60 S C 0.303 174.914 174.600 0.018 0.000 1.333 60 S CA 0.020 58.232 58.200 0.019 0.000 1.052 60 S CB 2.460 65.668 63.200 0.014 0.000 0.884 60 S HN 1.618 nan 8.310 nan 0.000 0.506 61 V N 3.749 123.668 119.914 0.009 0.000 2.495 61 V HA 0.549 4.660 4.120 -0.015 0.000 0.298 61 V C -0.655 175.447 176.094 0.012 0.000 1.031 61 V CA -0.796 61.516 62.300 0.021 0.000 0.871 61 V CB 1.702 33.518 31.823 -0.012 0.000 0.988 61 V HN 0.891 nan 8.190 nan 0.000 0.432 62 V N 7.518 127.445 119.914 0.021 0.000 2.406 62 V HA 0.373 4.484 4.120 -0.015 0.000 0.272 62 V C 0.033 176.149 176.094 0.036 0.000 1.043 62 V CA -0.394 61.905 62.300 -0.001 0.000 0.915 62 V CB 1.349 33.147 31.823 -0.041 0.000 0.988 62 V HN 0.659 nan 8.190 nan 0.000 0.466 63 V N 6.208 126.141 119.914 0.032 0.000 2.370 63 V HA 0.373 4.484 4.120 -0.015 0.000 0.279 63 V C 0.001 176.135 176.094 0.068 0.000 1.029 63 V CA -0.483 61.856 62.300 0.065 0.000 0.870 63 V CB 1.663 33.510 31.823 0.040 0.000 0.984 63 V HN 0.614 nan 8.190 nan 0.000 0.451 64 V N 4.822 124.789 119.914 0.089 0.000 2.370 64 V HA 0.445 4.556 4.120 -0.015 0.000 0.283 64 V C 0.393 176.565 176.094 0.129 0.000 1.023 64 V CA -0.396 61.947 62.300 0.072 0.000 0.857 64 V CB 1.824 33.668 31.823 0.034 0.000 0.985 64 V HN 0.990 nan 8.190 nan 0.000 0.443 65 S N 5.640 121.426 115.700 0.143 0.000 2.585 65 S HA 0.793 5.255 4.470 -0.015 0.000 0.277 65 S C -0.646 174.006 174.600 0.086 0.000 1.241 65 S CA -0.607 57.699 58.200 0.177 0.000 1.041 65 S CB 1.319 64.680 63.200 0.267 0.000 0.987 65 S HN 0.517 nan 8.310 nan 0.000 0.512 66 I N 3.109 123.705 120.570 0.042 0.000 2.493 66 I HA 0.459 4.620 4.170 -0.015 0.000 0.279 66 I C -1.403 174.763 176.117 0.082 0.000 1.045 66 I CA -0.320 60.995 61.300 0.025 0.000 1.106 66 I CB 1.153 39.146 38.000 -0.012 0.000 1.216 66 I HN 0.706 nan 8.210 nan 0.000 0.459 67 F N 6.978 126.887 119.950 -0.068 0.000 2.607 67 F HA 0.505 5.026 4.527 -0.011 0.000 0.322 67 F C -1.187 174.613 175.800 0.001 0.000 1.176 67 F CA -0.830 57.133 58.000 -0.062 0.000 0.977 67 F CB 1.490 40.442 39.000 -0.081 0.000 1.242 67 F HN -0.046 nan 8.300 nan 0.000 0.465 68 V N 5.606 125.108 119.914 -0.687 0.000 2.339 68 V HA 0.176 4.288 4.120 -0.015 0.000 0.261 68 V C 0.006 175.491 176.094 -1.015 0.000 1.058 68 V CA -0.578 61.370 62.300 -0.586 0.000 0.897 68 V CB 0.450 32.080 31.823 -0.322 0.000 1.052 68 V HN 0.670 nan 8.190 nan 0.000 0.480 69 N N 8.374 126.659 118.700 -0.692 0.000 2.401 69 N HA 0.235 4.966 4.740 -0.015 0.000 0.255 69 N C -0.904 174.492 175.510 -0.190 0.000 1.110 69 N CA -1.945 50.861 53.050 -0.407 0.000 0.949 69 N CB 1.480 39.987 38.487 0.033 0.000 1.110 69 N HN 0.283 nan 8.380 nan 0.000 0.490 70 P HA -0.102 nan 4.420 nan 0.000 0.226 70 P C 1.187 178.436 177.300 -0.084 0.000 1.153 70 P CA 0.869 63.900 63.100 -0.116 0.000 0.777 70 P CB 0.351 31.980 31.700 -0.119 0.000 0.794 71 M N -0.566 118.996 119.600 -0.063 0.000 2.435 71 M HA 0.002 4.473 4.480 -0.015 0.000 0.265 71 M C 1.384 177.685 176.300 0.002 0.000 1.104 71 M CA 0.642 55.919 55.300 -0.039 0.000 1.140 71 M CB 0.127 32.711 32.600 -0.026 0.000 1.372 71 M HN -0.040 nan 8.290 nan 0.000 0.456 86 P HA 0.015 nan 4.420 nan 0.000 0.216 86 P C 1.146 178.440 177.300 -0.009 0.000 1.153 86 P CA 0.874 63.968 63.100 -0.010 0.000 0.844 86 P CB 0.213 31.910 31.700 -0.006 0.000 0.787 87 D N -1.039 119.357 120.400 -0.007 0.000 2.194 87 D HA -0.122 4.509 4.640 -0.015 0.000 0.204 87 D C 1.634 177.930 176.300 -0.006 0.000 0.964 87 D CA 0.772 54.768 54.000 -0.007 0.000 0.846 87 D CB -0.416 40.381 40.800 -0.006 0.000 0.962 87 D HN 0.097 nan 8.370 nan 0.000 0.490 88 D N 1.447 121.844 120.400 -0.004 0.000 2.103 88 D HA -0.169 4.462 4.640 -0.015 0.000 0.190 88 D C 1.342 177.639 176.300 -0.005 0.000 0.997 88 D CA 1.107 55.106 54.000 -0.002 0.000 0.833 88 D CB 0.019 40.821 40.800 0.003 0.000 0.961 88 D HN 0.008 nan 8.370 nan 0.000 0.447 89 D N 0.248 120.641 120.400 -0.012 0.000 2.106 89 D HA -0.146 4.485 4.640 -0.015 0.000 0.191 89 D C 2.352 178.642 176.300 -0.018 0.000 0.997 89 D CA 0.551 54.537 54.000 -0.023 0.000 0.834 89 D CB -0.541 40.234 40.800 -0.040 0.000 0.956 89 D HN 0.317 nan 8.370 nan 0.000 0.448 90 L N 0.560 121.775 121.223 -0.014 0.000 2.079 90 L HA -0.171 4.160 4.340 -0.015 0.000 0.210 90 L C 2.518 179.383 176.870 -0.008 0.000 1.081 90 L CA 1.154 55.988 54.840 -0.010 0.000 0.752 90 L CB -0.514 41.539 42.059 -0.010 0.000 0.896 90 L HN -0.004 nan 8.230 nan 0.000 0.433 91 A N -0.500 122.315 122.820 -0.008 0.000 1.930 91 A HA -0.217 4.094 4.320 -0.015 0.000 0.217 91 A C 2.232 179.814 177.584 -0.003 0.000 1.175 91 A CA 1.312 53.346 52.037 -0.006 0.000 0.627 91 A CB -0.353 18.644 19.000 -0.005 0.000 0.815 91 A HN 0.471 nan 8.150 nan 0.000 0.443 92 Q N -0.345 119.454 119.800 -0.002 0.000 2.050 92 Q HA -0.096 4.235 4.340 -0.015 0.000 0.202 92 Q C 2.103 178.103 176.000 0.000 0.000 0.980 92 Q CA 1.461 57.265 55.803 0.003 0.000 0.840 92 Q CB -0.347 28.394 28.738 0.006 0.000 0.898 92 Q HN 0.683 nan 8.270 nan 0.000 0.424 93 L N 0.120 121.341 121.223 -0.003 0.000 2.017 93 L HA -0.200 4.131 4.340 -0.015 0.000 0.208 93 L C 2.669 179.540 176.870 0.002 0.000 1.073 93 L CA 1.213 56.052 54.840 -0.001 0.000 0.745 93 L CB -0.499 41.561 42.059 0.002 0.000 0.894 93 L HN 0.200 nan 8.230 nan 0.000 0.432 94 R N 0.300 120.799 120.500 -0.001 0.000 2.083 94 R HA -0.202 4.130 4.340 -0.015 0.000 0.237 94 R C 2.344 178.642 176.300 -0.004 0.000 1.137 94 R CA 1.625 57.722 56.100 -0.004 0.000 0.951 94 R CB -0.301 29.993 30.300 -0.010 0.000 0.851 94 R HN 0.373 nan 8.270 nan 0.000 0.434 95 A N 0.631 123.449 122.820 -0.003 0.000 2.019 95 A HA -0.129 4.182 4.320 -0.015 0.000 0.219 95 A C 1.590 179.175 177.584 0.000 0.000 1.164 95 A CA 1.347 53.383 52.037 -0.001 0.000 0.644 95 A CB -0.183 18.818 19.000 0.001 0.000 0.805 95 A HN 0.302 nan 8.150 nan 0.000 0.449 96 E N -1.181 119.019 120.200 0.000 0.000 2.489 96 E HA 0.163 4.504 4.350 -0.015 0.000 0.193 96 E C 1.150 177.748 176.600 -0.003 0.000 1.057 96 E CA 0.616 57.014 56.400 -0.002 0.000 0.866 96 E CB -0.248 29.449 29.700 -0.006 0.000 0.916 96 E HN 0.763 nan 8.360 nan 0.000 0.500 97 G N 1.408 110.208 108.800 0.001 0.000 2.198 97 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.257 97 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.257 97 G C 0.334 175.243 174.900 0.014 0.000 1.042 97 G CA 0.391 45.494 45.100 0.005 0.000 0.791 97 G HN 0.172 nan 8.290 nan 0.000 0.502 98 V N -0.144 119.780 119.914 0.016 0.000 2.583 98 V HA 0.266 4.378 4.120 -0.015 0.000 0.287 98 V C 1.377 177.507 176.094 0.061 0.000 1.051 98 V CA 0.650 62.968 62.300 0.031 0.000 1.010 98 V CB 1.508 33.344 31.823 0.022 0.000 0.988 98 V HN 0.544 nan 8.190 nan 0.000 0.478 99 E N 3.724 123.990 120.200 0.110 0.000 2.364 99 E HA 0.273 4.614 4.350 -0.015 0.000 0.196 99 E C -0.245 176.507 176.600 0.253 0.000 0.990 99 E CA 0.446 56.954 56.400 0.180 0.000 0.886 99 E CB 0.538 30.421 29.700 0.305 0.000 0.866 99 E HN 0.585 nan 8.360 nan 0.000 0.493 100 I N 0.902 121.609 120.570 0.230 0.000 2.478 100 I HA 0.346 4.508 4.170 -0.015 0.000 0.287 100 I C -0.930 175.309 176.117 0.203 0.000 1.042 100 I CA -0.864 60.604 61.300 0.280 0.000 1.067 100 I CB 2.013 40.196 38.000 0.306 0.000 1.233 100 I HN -0.124 nan 8.210 nan 0.000 0.431 101 A N 6.193 129.128 122.820 0.192 0.000 2.276 101 A HA 0.647 4.959 4.320 -0.015 0.000 0.316 101 A C -1.093 176.673 177.584 0.304 0.000 1.229 101 A CA -0.287 51.858 52.037 0.180 0.000 0.851 101 A CB 0.561 19.618 19.000 0.095 0.000 1.165 101 A HN 0.537 nan 8.150 nan 0.000 0.513 102 F N 3.821 123.839 119.950 0.112 0.000 2.385 102 F HA 0.534 5.052 4.527 -0.014 0.000 0.360 102 F C 0.520 176.374 175.800 0.091 0.000 1.122 102 F CA -0.688 57.380 58.000 0.115 0.000 1.090 102 F CB 1.540 40.584 39.000 0.074 0.000 1.150 102 F HN 0.455 nan 8.300 nan 0.000 0.472 103 T N 5.537 119.990 114.554 -0.168 0.000 3.401 103 T HA 0.439 4.780 4.350 -0.015 0.000 0.341 103 T C -3.001 171.540 174.700 -0.266 0.000 1.674 103 T CA -1.645 60.333 62.100 -0.203 0.000 1.600 103 T CB 0.424 69.271 68.868 -0.035 0.000 0.974 103 T HN 0.367 nan 8.240 nan 0.000 0.672 104 P HA 0.331 nan 4.420 nan 0.000 0.279 104 P C 0.328 177.581 177.300 -0.079 0.000 1.252 104 P CA -0.164 62.713 63.100 -0.371 0.000 0.811 104 P CB 1.144 32.422 31.700 -0.703 0.000 1.035 105 T N -2.374 112.183 114.554 0.005 0.000 2.849 105 T HA 0.134 4.475 4.350 -0.015 0.000 0.284 105 T C 1.419 176.252 174.700 0.221 0.000 1.004 105 T CA -0.119 62.055 62.100 0.123 0.000 1.021 105 T CB -0.475 68.446 68.868 0.087 0.000 1.013 105 T HN 0.311 nan 8.240 nan 0.000 0.527 106 T N 1.544 116.315 114.554 0.362 0.000 2.699 106 T HA -0.138 4.203 4.350 -0.015 0.000 0.268 106 T C 2.343 177.234 174.700 0.318 0.000 1.036 106 T CA 1.739 64.113 62.100 0.456 0.000 1.147 106 T CB -0.888 68.162 68.868 0.304 0.000 0.862 106 T HN 0.818 nan 8.240 nan 0.000 0.446 107 A N 1.168 124.100 122.820 0.187 0.000 1.933 107 A HA 0.175 4.486 4.320 -0.015 0.000 0.218 107 A C 2.621 180.261 177.584 0.092 0.000 1.175 107 A CA 1.813 53.931 52.037 0.136 0.000 0.628 107 A CB -0.992 18.063 19.000 0.091 0.000 0.814 107 A HN 0.522 nan 8.150 nan 0.000 0.444 108 A N -1.037 121.815 122.820 0.052 0.000 1.898 108 A HA -0.061 4.251 4.320 -0.015 0.000 0.216 108 A C 2.151 179.690 177.584 -0.075 0.000 1.181 108 A CA 1.820 53.858 52.037 0.002 0.000 0.620 108 A CB -0.415 18.587 19.000 0.002 0.000 0.819 108 A HN 0.413 nan 8.150 nan 0.000 0.442 109 M N -1.790 117.708 119.600 -0.170 0.000 2.200 109 M HA 0.005 4.476 4.480 -0.015 0.000 0.265 109 M C 0.052 176.023 176.300 -0.548 0.000 1.066 109 M CA 1.172 56.203 55.300 -0.448 0.000 1.127 109 M CB -0.854 31.276 32.600 -0.783 0.000 1.379 109 M HN 0.478 nan 8.290 nan 0.000 0.420 110 Y N -0.030 120.277 120.300 0.011 0.000 2.525 110 Y HA 0.266 4.808 4.550 -0.013 0.000 0.365 110 Y C -1.447 174.471 175.900 0.029 0.000 0.929 110 Y CA -1.979 56.142 58.100 0.034 0.000 1.196 110 Y CB -0.298 38.203 38.460 0.067 0.000 1.232 110 Y HN 0.150 nan 8.280 nan 0.000 0.613 111 P HA -0.116 nan 4.420 nan 0.000 0.225 111 P C 0.178 177.523 177.300 0.074 0.000 1.148 111 P CA 1.468 64.610 63.100 0.070 0.000 0.779 111 P CB 0.570 32.288 31.700 0.030 0.000 0.780 112 D N -0.591 119.861 120.400 0.087 0.000 2.462 112 D HA 0.224 4.855 4.640 -0.015 0.000 0.221 112 D C 1.276 177.631 176.300 0.091 0.000 1.173 112 D CA 0.350 54.394 54.000 0.072 0.000 0.831 112 D CB 0.767 41.599 40.800 0.053 0.000 1.001 112 D HN 0.107 nan 8.370 nan 0.000 0.499 113 G N 1.513 110.392 108.800 0.130 0.000 2.641 113 G HA2 -0.309 3.643 3.960 -0.015 0.000 0.254 113 G HA3 -0.309 3.643 3.960 -0.015 0.000 0.254 113 G C -0.135 174.858 174.900 0.154 0.000 1.315 113 G CA -0.709 44.465 45.100 0.123 0.000 0.907 113 G HN 0.311 nan 8.290 nan 0.000 0.572 114 L N 1.169 122.430 121.223 0.063 0.000 2.500 114 L HA 0.418 4.749 4.340 -0.015 0.000 0.272 114 L C 1.424 178.338 176.870 0.072 0.000 1.149 114 L CA 0.627 55.504 54.840 0.062 0.000 0.897 114 L CB 0.649 42.700 42.059 -0.013 0.000 1.178 114 L HN 0.814 nan 8.230 nan 0.000 0.473 115 R N 1.194 121.753 120.500 0.097 0.000 2.875 115 R HA 0.259 4.590 4.340 -0.015 0.000 0.110 115 R C -0.262 176.076 176.300 0.062 0.000 1.387 115 R CA -0.332 55.808 56.100 0.067 0.000 1.147 115 R CB 0.498 30.834 30.300 0.060 0.000 1.019 115 R HN 0.475 nan 8.270 nan 0.000 0.411 116 T N 2.031 116.619 114.554 0.057 0.000 2.870 116 T HA 0.259 4.600 4.350 -0.015 0.000 0.300 116 T C -0.070 174.674 174.700 0.073 0.000 0.989 116 T CA 0.091 62.219 62.100 0.047 0.000 1.139 116 T CB 1.047 69.928 68.868 0.021 0.000 0.920 116 T HN 0.558 nan 8.240 nan 0.000 0.537 117 T N -1.232 113.367 114.554 0.074 0.000 2.887 117 T HA 0.612 4.954 4.350 -0.015 0.000 0.292 117 T C -0.399 174.367 174.700 0.111 0.000 1.087 117 T CA -0.946 61.214 62.100 0.100 0.000 1.009 117 T CB 0.971 69.897 68.868 0.096 0.000 1.203 117 T HN 0.278 nan 8.240 nan 0.000 0.518 118 V N 2.023 122.021 119.914 0.141 0.000 2.461 118 V HA 0.423 4.534 4.120 -0.015 0.000 0.275 118 V C 0.169 176.336 176.094 0.123 0.000 1.047 118 V CA -0.402 62.007 62.300 0.181 0.000 0.955 118 V CB 0.828 32.772 31.823 0.201 0.000 0.988 118 V HN 0.969 nan 8.190 nan 0.000 0.471 119 Q N 7.211 127.083 119.800 0.120 0.000 2.398 119 Q HA 0.452 4.783 4.340 -0.015 0.000 0.251 119 Q C -2.472 173.550 176.000 0.037 0.000 0.999 119 Q CA -1.430 54.418 55.803 0.075 0.000 0.874 119 Q CB 1.299 30.079 28.738 0.070 0.000 1.215 119 Q HN 0.557 nan 8.270 nan 0.000 0.470 120 P HA 0.165 nan 4.420 nan 0.000 0.269 120 P C 0.015 177.290 177.300 -0.042 0.000 1.217 120 P CA -0.171 62.906 63.100 -0.038 0.000 0.783 120 P CB 0.608 32.300 31.700 -0.014 0.000 0.898 121 G N 1.340 110.090 108.800 -0.082 0.000 2.611 121 G HA2 0.190 4.141 3.960 -0.015 0.000 0.273 121 G HA3 0.190 4.141 3.960 -0.015 0.000 0.273 121 G C -1.607 173.261 174.900 -0.053 0.000 1.305 121 G CA -0.806 44.255 45.100 -0.066 0.000 1.010 121 G HN 0.312 nan 8.290 nan 0.000 0.509 122 P HA -0.072 nan 4.420 nan 0.000 0.222 122 P C 2.006 179.280 177.300 -0.044 0.000 1.147 122 P CA 0.094 63.175 63.100 -0.031 0.000 0.790 122 P CB 0.096 31.778 31.700 -0.030 0.000 0.780 123 L N 0.267 121.443 121.223 -0.077 0.000 2.079 123 L HA -0.139 4.193 4.340 -0.015 0.000 0.210 123 L C 2.119 178.926 176.870 -0.106 0.000 1.081 123 L CA 1.970 56.746 54.840 -0.107 0.000 0.752 123 L CB -1.465 40.501 42.059 -0.156 0.000 0.896 123 L HN -0.081 nan 8.230 nan 0.000 0.433 124 A N -0.872 121.895 122.820 -0.089 0.000 2.125 124 A HA 0.029 4.340 4.320 -0.015 0.000 0.219 124 A C 2.276 179.962 177.584 0.170 0.000 1.156 124 A CA 1.368 53.426 52.037 0.035 0.000 0.671 124 A CB -0.874 18.178 19.000 0.088 0.000 0.794 124 A HN 0.576 nan 8.150 nan 0.000 0.459 125 A N -0.661 122.203 122.820 0.073 0.000 2.195 125 A HA 0.228 4.539 4.320 -0.015 0.000 0.210 125 A C 0.803 178.417 177.584 0.050 0.000 1.165 125 A CA 0.069 52.147 52.037 0.067 0.000 0.806 125 A CB 0.041 19.061 19.000 0.032 0.000 0.847 125 A HN 0.606 nan 8.150 nan 0.000 0.482 126 E N -0.948 119.268 120.200 0.026 0.000 2.239 126 E HA 0.583 4.924 4.350 -0.015 0.000 0.261 126 E C 0.239 176.820 176.600 -0.032 0.000 1.016 126 E CA -0.665 55.720 56.400 -0.025 0.000 0.882 126 E CB 0.950 30.609 29.700 -0.068 0.000 1.190 126 E HN 0.192 nan 8.360 nan 0.000 0.415 127 L N -0.351 120.762 121.223 -0.183 0.000 5.154 127 L HA -0.411 3.920 4.340 -0.015 0.000 0.053 127 L C 1.662 178.518 176.870 -0.022 0.000 3.137 127 L CA 1.399 55.993 54.840 -0.410 0.000 1.466 127 L CB -1.124 40.661 42.059 -0.456 0.000 2.980 127 L HN 0.610 nan 8.230 nan 0.000 0.938 128 E N 0.699 121.015 120.200 0.193 0.000 2.333 128 E HA -0.084 4.257 4.350 -0.015 0.000 0.198 128 E C 1.829 178.529 176.600 0.167 0.000 1.007 128 E CA 1.257 57.813 56.400 0.260 0.000 0.845 128 E CB -0.342 29.549 29.700 0.319 0.000 0.766 128 E HN 0.725 nan 8.360 nan 0.000 0.507 129 G N 0.318 109.283 108.800 0.275 0.000 2.848 129 G HA2 -0.025 3.926 3.960 -0.015 0.000 0.208 129 G HA3 -0.025 3.926 3.960 -0.015 0.000 0.208 129 G C 1.422 176.382 174.900 0.099 0.000 1.152 129 G CA 0.537 45.760 45.100 0.205 0.000 0.789 129 G HN 0.347 nan 8.290 nan 0.000 0.531 130 G N 1.942 110.789 108.800 0.078 0.000 2.424 130 G HA2 -0.038 3.913 3.960 -0.015 0.000 0.214 130 G HA3 -0.038 3.913 3.960 -0.015 0.000 0.214 130 G C 0.560 175.484 174.900 0.039 0.000 1.202 130 G CA 0.973 46.105 45.100 0.053 0.000 0.793 130 G HN 0.437 nan 8.290 nan 0.000 0.534 131 P HA 0.076 nan 4.420 nan 0.000 0.229 131 P C 0.199 177.484 177.300 -0.025 0.000 1.160 131 P CA 0.562 63.664 63.100 0.004 0.000 0.777 131 P CB 0.401 32.101 31.700 -0.000 0.000 0.814 132 R N -0.037 120.443 120.500 -0.033 0.000 2.718 132 R HA 0.236 4.567 4.340 -0.015 0.000 0.266 132 R C -2.279 174.013 176.300 -0.014 0.000 1.776 132 R CA -1.123 54.943 56.100 -0.057 0.000 1.567 132 R CB 1.194 31.393 30.300 -0.168 0.000 1.336 132 R HN 0.002 nan 8.270 nan 0.000 0.619 133 P HA -0.053 nan 4.420 nan 0.000 0.233 133 P C 0.813 178.151 177.300 0.064 0.000 1.167 133 P CA 0.995 64.127 63.100 0.053 0.000 0.770 133 P CB 0.435 32.160 31.700 0.042 0.000 0.837 134 T N -6.328 108.252 114.554 0.043 0.000 3.084 134 T HA 0.109 4.451 4.350 -0.015 0.000 0.270 134 T C 1.475 176.189 174.700 0.023 0.000 1.008 134 T CA -0.099 62.025 62.100 0.041 0.000 0.900 134 T CB -0.901 67.983 68.868 0.027 0.000 1.084 134 T HN 0.044 nan 8.240 nan 0.000 0.538 135 H N 1.415 120.413 119.070 -0.120 0.000 2.319 135 H HA -0.010 4.538 4.556 -0.014 0.000 0.299 135 H C 1.296 176.521 175.328 -0.171 0.000 1.092 135 H CA 1.713 57.626 56.048 -0.225 0.000 1.302 135 H CB -0.591 28.907 29.762 -0.440 0.000 1.373 135 H HN 0.350 nan 8.280 nan 0.000 0.497 136 F N 0.511 120.353 119.950 -0.181 0.000 2.234 136 F HA 0.027 4.544 4.527 -0.015 0.000 0.299 136 F C 2.784 178.499 175.800 -0.143 0.000 1.087 136 F CA 0.948 58.812 58.000 -0.226 0.000 1.340 136 F CB -1.094 37.856 39.000 -0.084 0.000 1.031 136 F HN 0.388 nan 8.300 nan 0.000 0.500 137 A N 0.435 123.306 122.820 0.085 0.000 1.883 137 A HA -0.087 4.225 4.320 -0.015 0.000 0.217 137 A C 2.641 180.257 177.584 0.053 0.000 1.186 137 A CA 1.895 53.972 52.037 0.067 0.000 0.624 137 A CB -1.567 17.471 19.000 0.064 0.000 0.822 137 A HN 0.392 nan 8.150 nan 0.000 0.444 138 G N -0.560 108.248 108.800 0.013 0.000 2.446 138 G HA2 -0.148 3.804 3.960 -0.015 0.000 0.217 138 G HA3 -0.148 3.804 3.960 -0.015 0.000 0.217 138 G C 1.535 176.464 174.900 0.048 0.000 1.168 138 G CA 1.367 46.487 45.100 0.034 0.000 0.771 138 G HN 0.334 nan 8.290 nan 0.000 0.551 139 V N 0.947 120.831 119.914 -0.050 0.000 2.295 139 V HA -0.110 4.002 4.120 -0.015 0.000 0.246 139 V C 2.905 179.032 176.094 0.055 0.000 1.049 139 V CA 1.435 63.731 62.300 -0.007 0.000 1.024 139 V CB -0.445 31.325 31.823 -0.088 0.000 0.648 139 V HN 0.326 nan 8.190 nan 0.000 0.447 140 L N -0.394 120.854 121.223 0.041 0.000 2.141 140 L HA -0.146 4.186 4.340 -0.015 0.000 0.209 140 L C 2.606 179.533 176.870 0.095 0.000 1.094 140 L CA 1.761 56.624 54.840 0.038 0.000 0.763 140 L CB -0.986 41.078 42.059 0.008 0.000 0.908 140 L HN 0.399 nan 8.230 nan 0.000 0.437 141 T N -0.598 114.027 114.554 0.119 0.000 2.674 141 T HA -0.198 4.143 4.350 -0.015 0.000 0.265 141 T C 1.912 176.703 174.700 0.153 0.000 1.039 141 T CA 1.468 63.658 62.100 0.150 0.000 1.150 141 T CB -0.318 68.657 68.868 0.179 0.000 0.864 141 T HN 0.134 nan 8.240 nan 0.000 0.427 142 V N 1.291 121.320 119.914 0.191 0.000 2.358 142 V HA -0.132 3.979 4.120 -0.015 0.000 0.246 142 V C 2.486 178.679 176.094 0.165 0.000 1.047 142 V CA 1.489 63.908 62.300 0.198 0.000 1.035 142 V CB -0.461 31.562 31.823 0.333 0.000 0.658 142 V HN 0.348 nan 8.190 nan 0.000 0.452 143 V N -0.024 119.995 119.914 0.175 0.000 2.407 143 V HA -0.208 3.904 4.120 -0.015 0.000 0.248 143 V C 2.418 178.604 176.094 0.153 0.000 1.055 143 V CA 2.153 64.572 62.300 0.199 0.000 1.049 143 V CB -0.637 31.298 31.823 0.187 0.000 0.662 143 V HN 0.607 nan 8.190 nan 0.000 0.455 144 L N 0.309 121.608 121.223 0.127 0.000 2.017 144 L HA -0.158 4.173 4.340 -0.015 0.000 0.208 144 L C 2.386 179.300 176.870 0.074 0.000 1.073 144 L CA 1.990 56.901 54.840 0.118 0.000 0.745 144 L CB -0.736 41.414 42.059 0.153 0.000 0.894 144 L HN 0.201 nan 8.230 nan 0.000 0.432 145 K N -0.626 119.805 120.400 0.050 0.000 2.063 145 K HA -0.170 4.141 4.320 -0.015 0.000 0.208 145 K C 2.108 178.713 176.600 0.008 0.000 1.048 145 K CA 1.844 58.128 56.287 -0.006 0.000 0.928 145 K CB -0.381 32.074 32.500 -0.076 0.000 0.713 145 K HN 0.351 nan 8.250 nan 0.000 0.442 146 L N 0.821 122.080 121.223 0.059 0.000 2.056 146 L HA -0.174 4.157 4.340 -0.015 0.000 0.207 146 L C 2.317 179.215 176.870 0.046 0.000 1.078 146 L CA 0.946 55.839 54.840 0.088 0.000 0.749 146 L CB -0.399 41.756 42.059 0.160 0.000 0.901 146 L HN 0.192 nan 8.230 nan 0.000 0.433 147 L N -0.707 120.555 121.223 0.066 0.000 2.043 147 L HA -0.259 4.073 4.340 -0.015 0.000 0.212 147 L C 2.809 179.679 176.870 -0.000 0.000 1.075 147 L CA 1.216 56.083 54.840 0.045 0.000 0.752 147 L CB -0.545 41.559 42.059 0.075 0.000 0.891 147 L HN 0.388 nan 8.230 nan 0.000 0.432 148 Q N -0.389 119.406 119.800 -0.008 0.000 2.172 148 Q HA -0.060 4.271 4.340 -0.015 0.000 0.200 148 Q C 2.257 178.213 176.000 -0.074 0.000 0.964 148 Q CA 1.291 57.072 55.803 -0.036 0.000 0.855 148 Q CB -0.045 28.674 28.738 -0.032 0.000 0.918 148 Q HN 0.578 nan 8.270 nan 0.000 0.444 149 I N -0.371 120.143 120.570 -0.094 0.000 2.233 149 I HA -0.189 3.972 4.170 -0.015 0.000 0.243 149 I C 2.085 178.072 176.117 -0.217 0.000 1.093 149 I CA 0.795 61.991 61.300 -0.173 0.000 1.380 149 I CB -0.045 37.819 38.000 -0.227 0.000 1.067 149 I HN -0.070 nan 8.210 nan 0.000 0.413 150 V N -0.416 119.388 119.914 -0.183 0.000 2.878 150 V HA 0.026 4.138 4.120 -0.015 0.000 0.250 150 V C 0.809 176.831 176.094 -0.121 0.000 1.075 150 V CA 0.277 62.469 62.300 -0.180 0.000 1.096 150 V CB -0.659 31.085 31.823 -0.132 0.000 0.724 150 V HN 0.413 nan 8.190 nan 0.000 0.467 151 R N -0.033 120.418 120.500 -0.082 0.000 3.092 151 R HA -0.146 4.186 4.340 -0.015 0.000 0.245 151 R C -2.320 173.952 176.300 -0.046 0.000 0.881 151 R CA 0.235 56.301 56.100 -0.057 0.000 0.614 151 R CB -1.799 28.461 30.300 -0.066 0.000 1.128 151 R HN 0.452 nan 8.270 nan 0.000 0.483 152 P HA 0.069 nan 4.420 nan 0.000 0.276 152 P C 0.077 177.376 177.300 -0.003 0.000 1.244 152 P CA -0.341 62.754 63.100 -0.009 0.000 0.801 152 P CB 0.713 32.425 31.700 0.019 0.000 1.006 153 D N 0.683 121.086 120.400 0.006 0.000 2.149 153 D HA -0.032 4.600 4.640 -0.015 0.000 0.201 153 D C 0.572 176.871 176.300 -0.002 0.000 0.972 153 D CA 1.364 55.366 54.000 0.004 0.000 0.835 153 D CB 0.432 41.239 40.800 0.011 0.000 0.966 153 D HN 0.400 nan 8.370 nan 0.000 0.476 154 R N -0.172 120.339 120.500 0.018 0.000 2.725 154 R HA 0.576 4.907 4.340 -0.015 0.000 0.277 154 R C -1.260 175.013 176.300 -0.045 0.000 0.987 154 R CA -0.643 55.414 56.100 -0.070 0.000 0.901 154 R CB 3.224 33.446 30.300 -0.130 0.000 1.207 154 R HN -0.168 nan 8.270 nan 0.000 0.463 155 V N 3.243 123.043 119.914 -0.189 0.000 2.656 155 V HA 0.605 4.717 4.120 -0.015 0.000 0.307 155 V C -1.604 174.272 176.094 -0.363 0.000 1.051 155 V CA -0.651 61.575 62.300 -0.123 0.000 0.893 155 V CB 1.581 33.390 31.823 -0.023 0.000 0.999 155 V HN 0.567 nan 8.190 nan 0.000 0.426 156 F N 6.662 126.400 119.950 -0.353 0.000 2.444 156 F HA 0.747 5.264 4.527 -0.015 0.000 0.342 156 F C -0.442 175.027 175.800 -0.553 0.000 1.121 156 F CA -0.607 57.230 58.000 -0.273 0.000 0.997 156 F CB 1.688 40.605 39.000 -0.138 0.000 1.130 156 F HN 0.333 nan 8.300 nan 0.000 0.454 157 F N 0.597 120.644 119.950 0.160 0.000 2.565 157 F HA 0.644 5.161 4.527 -0.016 0.000 0.313 157 F C 0.549 176.422 175.800 0.122 0.000 1.091 157 F CA -1.415 56.662 58.000 0.127 0.000 0.915 157 F CB 1.833 40.871 39.000 0.063 0.000 1.208 157 F HN 0.528 nan 8.300 nan 0.000 0.453 158 G N 0.948 109.937 108.800 0.314 0.000 2.467 158 G HA2 0.239 4.190 3.960 -0.015 0.000 0.257 158 G HA3 0.239 4.190 3.960 -0.015 0.000 0.257 158 G C 0.365 175.395 174.900 0.215 0.000 1.227 158 G CA -0.356 44.877 45.100 0.221 0.000 0.835 158 G HN 0.835 nan 8.290 nan 0.000 0.556 159 E N 0.682 121.001 120.200 0.198 0.000 2.418 159 E HA -0.103 4.238 4.350 -0.015 0.000 0.197 159 E C 2.042 178.794 176.600 0.253 0.000 1.026 159 E CA 0.415 56.964 56.400 0.248 0.000 0.862 159 E CB 0.203 30.063 29.700 0.265 0.000 0.799 159 E HN 0.568 nan 8.360 nan 0.000 0.518 160 K N 1.610 122.123 120.400 0.188 0.000 2.034 160 K HA -0.163 4.148 4.320 -0.015 0.000 0.214 160 K C 0.384 177.100 176.600 0.192 0.000 1.051 160 K CA 1.406 57.790 56.287 0.162 0.000 0.931 160 K CB 0.114 32.693 32.500 0.132 0.000 0.715 160 K HN -0.079 nan 8.250 nan 0.000 0.446 161 D N 0.267 120.789 120.400 0.203 0.000 2.639 161 D HA 0.003 4.634 4.640 -0.015 0.000 0.233 161 D C 0.003 176.416 176.300 0.189 0.000 1.161 161 D CA -0.131 53.998 54.000 0.215 0.000 1.003 161 D CB 0.195 41.128 40.800 0.221 0.000 1.034 161 D HN 0.246 nan 8.370 nan 0.000 0.514 162 Y N 1.727 122.083 120.300 0.093 0.000 2.200 162 Y HA -0.221 4.321 4.550 -0.014 0.000 0.290 162 Y C 2.430 178.328 175.900 -0.003 0.000 1.137 162 Y CA 1.746 59.874 58.100 0.047 0.000 1.163 162 Y CB 0.336 38.825 38.460 0.048 0.000 0.988 162 Y HN 0.211 nan 8.280 nan 0.000 0.518 163 Q N -0.054 119.821 119.800 0.126 0.000 2.079 163 Q HA -0.287 4.045 4.340 -0.015 0.000 0.200 163 Q C 2.404 178.224 176.000 -0.299 0.000 0.974 163 Q CA 1.827 57.587 55.803 -0.072 0.000 0.840 163 Q CB -0.224 28.521 28.738 0.011 0.000 0.898 163 Q HN 0.661 nan 8.270 nan 0.000 0.430 164 Q N 0.019 119.757 119.800 -0.104 0.000 2.061 164 Q HA -0.221 4.110 4.340 -0.015 0.000 0.204 164 Q C 2.172 177.989 176.000 -0.306 0.000 0.984 164 Q CA 1.603 57.330 55.803 -0.126 0.000 0.846 164 Q CB -0.190 28.634 28.738 0.143 0.000 0.902 164 Q HN 0.439 nan 8.270 nan 0.000 0.421 165 L N 0.232 121.278 121.223 -0.295 0.000 2.012 165 L HA -0.154 4.178 4.340 -0.015 0.000 0.210 165 L C 2.198 178.828 176.870 -0.401 0.000 1.073 165 L CA 1.581 56.201 54.840 -0.367 0.000 0.748 165 L CB -0.764 41.119 42.059 -0.293 0.000 0.891 165 L HN 0.122 nan 8.230 nan 0.000 0.431 166 V N -0.286 119.350 119.914 -0.464 0.000 2.343 166 V HA -0.306 3.805 4.120 -0.015 0.000 0.247 166 V C 2.637 178.540 176.094 -0.319 0.000 1.051 166 V CA 2.005 64.073 62.300 -0.386 0.000 1.036 166 V CB -0.585 31.021 31.823 -0.361 0.000 0.654 166 V HN 0.463 nan 8.190 nan 0.000 0.451 167 L N -0.735 120.268 121.223 -0.367 0.000 2.083 167 L HA -0.183 4.148 4.340 -0.015 0.000 0.209 167 L C 2.300 178.990 176.870 -0.300 0.000 1.083 167 L CA 1.649 56.278 54.840 -0.351 0.000 0.752 167 L CB -0.452 41.331 42.059 -0.461 0.000 0.899 167 L HN 0.287 nan 8.230 nan 0.000 0.433 168 I N -0.870 119.503 120.570 -0.328 0.000 2.353 168 I HA -0.229 3.933 4.170 -0.015 0.000 0.248 168 I C 2.655 178.645 176.117 -0.212 0.000 1.119 168 I CA 0.945 62.067 61.300 -0.297 0.000 1.417 168 I CB -0.294 37.414 38.000 -0.486 0.000 1.078 168 I HN 0.140 nan 8.210 nan 0.000 0.421 169 R N 0.567 120.940 120.500 -0.212 0.000 2.091 169 R HA -0.202 4.130 4.340 -0.015 0.000 0.238 169 R C 2.322 178.526 176.300 -0.160 0.000 1.136 169 R CA 1.490 57.495 56.100 -0.158 0.000 0.959 169 R CB -0.323 29.881 30.300 -0.159 0.000 0.856 169 R HN 0.495 nan 8.270 nan 0.000 0.437 170 Q N 0.332 120.015 119.800 -0.195 0.000 2.079 170 Q HA -0.161 4.170 4.340 -0.015 0.000 0.200 170 Q C 2.217 178.062 176.000 -0.259 0.000 0.974 170 Q CA 1.128 56.810 55.803 -0.203 0.000 0.840 170 Q CB -0.183 28.429 28.738 -0.211 0.000 0.898 170 Q HN 0.215 nan 8.270 nan 0.000 0.430 171 L N 0.364 121.414 121.223 -0.287 0.000 1.990 171 L HA -0.199 4.132 4.340 -0.015 0.000 0.213 171 L C 2.152 178.863 176.870 -0.264 0.000 1.072 171 L CA 1.568 56.181 54.840 -0.379 0.000 0.755 171 L CB -0.535 41.379 42.059 -0.242 0.000 0.889 171 L HN -0.020 nan 8.230 nan 0.000 0.432 172 V N 0.176 120.011 119.914 -0.132 0.000 2.295 172 V HA -0.315 3.796 4.120 -0.015 0.000 0.246 172 V C 2.803 178.873 176.094 -0.040 0.000 1.049 172 V CA 1.789 64.061 62.300 -0.046 0.000 1.024 172 V CB -1.417 30.387 31.823 -0.032 0.000 0.648 172 V HN 0.660 nan 8.190 nan 0.000 0.447 173 A N 0.090 122.864 122.820 -0.077 0.000 1.845 173 A HA -0.255 4.056 4.320 -0.015 0.000 0.215 173 A C 1.992 179.547 177.584 -0.048 0.000 1.195 173 A CA 2.121 54.123 52.037 -0.059 0.000 0.616 173 A CB -0.763 18.192 19.000 -0.076 0.000 0.832 173 A HN 0.539 nan 8.150 nan 0.000 0.443 174 D N -1.037 119.290 120.400 -0.121 0.000 2.178 174 D HA -0.074 4.557 4.640 -0.015 0.000 0.201 174 D C 0.870 177.232 176.300 0.104 0.000 0.980 174 D CA 0.999 54.935 54.000 -0.106 0.000 0.842 174 D CB -0.248 40.368 40.800 -0.306 0.000 0.948 174 D HN 0.426 nan 8.370 nan 0.000 0.472 175 F N 0.016 119.953 119.950 -0.021 0.000 2.641 175 F HA 0.171 4.693 4.527 -0.009 0.000 0.302 175 F C 0.199 175.989 175.800 -0.016 0.000 1.098 175 F CA -0.874 57.116 58.000 -0.016 0.000 1.318 175 F CB -1.111 37.880 39.000 -0.014 0.000 1.035 175 F HN -0.175 nan 8.300 nan 0.000 0.551 176 N N 0.424 119.212 118.700 0.147 0.000 2.721 176 N HA -0.230 4.501 4.740 -0.015 0.000 0.249 176 N C -0.592 174.957 175.510 0.065 0.000 1.072 176 N CA 0.231 53.326 53.050 0.075 0.000 0.710 176 N CB -1.723 36.798 38.487 0.057 0.000 0.993 176 N HN 0.220 nan 8.380 nan 0.000 0.547 177 L N -0.271 120.999 121.223 0.078 0.000 2.456 177 L HA 0.126 4.457 4.340 -0.015 0.000 0.272 177 L C 0.913 177.800 176.870 0.028 0.000 1.189 177 L CA 0.144 55.020 54.840 0.060 0.000 0.846 177 L CB 0.348 42.453 42.059 0.078 0.000 1.111 177 L HN 0.131 nan 8.230 nan 0.000 0.475 178 D N 3.037 123.447 120.400 0.017 0.000 2.639 178 D HA 0.317 4.949 4.640 -0.015 0.000 0.233 178 D C -1.063 175.237 176.300 0.000 0.000 1.161 178 D CA 0.198 54.201 54.000 0.004 0.000 1.003 178 D CB 0.570 41.369 40.800 -0.002 0.000 1.034 178 D HN 0.182 nan 8.370 nan 0.000 0.514 179 V N 0.928 120.842 119.914 -0.000 0.000 2.969 179 V HA 0.707 4.819 4.120 -0.015 0.000 0.304 179 V C -1.312 174.769 176.094 -0.021 0.000 1.192 179 V CA -0.792 61.504 62.300 -0.006 0.000 0.962 179 V CB 2.027 33.856 31.823 0.010 0.000 1.045 179 V HN 0.334 nan 8.190 nan 0.000 0.428 180 A N 5.267 128.060 122.820 -0.045 0.000 2.328 180 A HA 0.742 5.053 4.320 -0.015 0.000 0.284 180 A C -0.527 176.990 177.584 -0.112 0.000 1.160 180 A CA -0.352 51.641 52.037 -0.073 0.000 0.818 180 A CB 1.009 19.957 19.000 -0.087 0.000 1.087 180 A HN 1.170 nan 8.150 nan 0.000 0.504 181 V N 3.715 123.578 119.914 -0.085 0.000 2.383 181 V HA 0.331 4.442 4.120 -0.015 0.000 0.275 181 V C -0.169 175.845 176.094 -0.134 0.000 1.036 181 V CA -0.348 61.914 62.300 -0.065 0.000 0.889 181 V CB 1.233 33.061 31.823 0.009 0.000 0.985 181 V HN 0.585 nan 8.190 nan 0.000 0.459 182 V N 4.350 124.108 119.914 -0.260 0.000 2.357 182 V HA 0.624 4.735 4.120 -0.015 0.000 0.284 182 V C 0.738 176.779 176.094 -0.087 0.000 1.018 182 V CA -0.413 61.712 62.300 -0.291 0.000 0.841 182 V CB 1.580 32.968 31.823 -0.725 0.000 0.991 182 V HN 0.935 nan 8.190 nan 0.000 0.437 183 G N 3.743 112.551 108.800 0.013 0.000 2.325 183 G HA2 0.543 4.495 3.960 -0.015 0.000 0.298 183 G HA3 0.543 4.495 3.960 -0.015 0.000 0.298 183 G C -0.720 174.254 174.900 0.123 0.000 1.134 183 G CA -0.312 44.846 45.100 0.097 0.000 0.876 183 G HN 0.532 nan 8.290 nan 0.000 0.452 184 V N 5.001 125.015 119.914 0.166 0.000 2.398 184 V HA 0.278 4.390 4.120 -0.015 0.000 0.286 184 V C -1.918 174.261 176.094 0.141 0.000 1.026 184 V CA -1.674 60.725 62.300 0.164 0.000 0.868 184 V CB 1.889 33.830 31.823 0.195 0.000 0.982 184 V HN 0.583 nan 8.190 nan 0.000 0.443 185 P HA 0.022 nan 4.420 nan 0.000 0.265 185 P C 0.157 177.515 177.300 0.096 0.000 1.187 185 P CA 0.239 63.401 63.100 0.103 0.000 0.766 185 P CB 0.116 31.865 31.700 0.081 0.000 0.820 186 T N 2.702 117.311 114.554 0.092 0.000 2.871 186 T HA 0.068 4.409 4.350 -0.015 0.000 0.296 186 T C 0.463 175.197 174.700 0.057 0.000 0.998 186 T CA -0.046 62.100 62.100 0.077 0.000 1.162 186 T CB -0.173 68.737 68.868 0.069 0.000 0.947 186 T HN 0.057 nan 8.240 nan 0.000 0.536 187 V N 6.194 126.139 119.914 0.053 0.000 2.555 187 V HA 0.305 4.417 4.120 -0.015 0.000 0.286 187 V C 0.708 176.808 176.094 0.011 0.000 1.044 187 V CA -0.085 62.237 62.300 0.037 0.000 1.026 187 V CB 0.581 32.434 31.823 0.050 0.000 0.981 187 V HN 0.731 nan 8.190 nan 0.000 0.480 188 R N 2.754 123.259 120.500 0.007 0.000 2.750 188 R HA 0.474 4.805 4.340 -0.015 0.000 0.281 188 R C -0.592 175.703 176.300 -0.010 0.000 0.972 188 R CA -0.959 55.138 56.100 -0.005 0.000 0.912 188 R CB 1.936 32.239 30.300 0.005 0.000 1.187 188 R HN 0.625 nan 8.270 nan 0.000 0.464 189 E N 0.767 120.956 120.200 -0.020 0.000 2.410 189 E HA -0.001 4.340 4.350 -0.015 0.000 0.255 189 E C 0.902 177.497 176.600 -0.008 0.000 1.194 189 E CA 0.219 56.609 56.400 -0.017 0.000 0.955 189 E CB 0.593 30.279 29.700 -0.024 0.000 0.988 189 E HN 0.769 nan 8.360 nan 0.000 0.461 190 A N 1.613 124.429 122.820 -0.007 0.000 1.978 190 A HA -0.215 4.097 4.320 -0.015 0.000 0.220 190 A C 1.306 178.887 177.584 -0.004 0.000 1.170 190 A CA 2.084 54.119 52.037 -0.004 0.000 0.636 190 A CB -0.423 18.575 19.000 -0.004 0.000 0.810 190 A HN 0.584 nan 8.150 nan 0.000 0.448 191 D N -2.819 117.577 120.400 -0.007 0.000 2.340 191 D HA 0.302 4.934 4.640 -0.015 0.000 0.220 191 D C 1.156 177.453 176.300 -0.005 0.000 1.039 191 D CA 1.017 55.013 54.000 -0.007 0.000 0.866 191 D CB -0.315 40.480 40.800 -0.009 0.000 0.913 191 D HN 0.749 nan 8.370 nan 0.000 0.523 192 G N 0.011 108.809 108.800 -0.004 0.000 2.232 192 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.226 192 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.226 192 G C 0.015 174.913 174.900 -0.004 0.000 0.996 192 G CA -0.065 45.035 45.100 -0.000 0.000 0.626 192 G HN 0.450 nan 8.290 nan 0.000 0.509 193 L N 2.403 123.620 121.223 -0.010 0.000 2.559 193 L HA 0.606 4.937 4.340 -0.015 0.000 0.274 193 L C 1.072 177.929 176.870 -0.021 0.000 1.205 193 L CA 0.474 55.304 54.840 -0.015 0.000 0.907 193 L CB 0.259 42.306 42.059 -0.020 0.000 1.153 193 L HN 1.022 nan 8.230 nan 0.000 0.490 194 A N 7.194 130.004 122.820 -0.017 0.000 2.520 194 A HA 0.245 4.556 4.320 -0.015 0.000 0.245 194 A C 0.487 178.038 177.584 -0.055 0.000 1.072 194 A CA -0.380 51.646 52.037 -0.018 0.000 0.761 194 A CB -0.191 18.810 19.000 0.002 0.000 1.004 194 A HN 0.814 nan 8.150 nan 0.000 0.499 195 M N 2.234 121.778 119.600 -0.093 0.000 2.248 195 M HA 0.226 4.697 4.480 -0.015 0.000 0.345 195 M C 0.549 176.684 176.300 -0.275 0.000 1.243 195 M CA 0.868 56.028 55.300 -0.233 0.000 1.090 195 M CB 0.330 32.736 32.600 -0.323 0.000 1.683 195 M HN 0.868 nan 8.290 nan 0.000 0.450 196 S N 0.854 116.371 115.700 -0.305 0.000 2.565 196 S HA 0.290 4.751 4.470 -0.015 0.000 0.274 196 S C 0.592 175.166 174.600 -0.043 0.000 1.144 196 S CA -0.242 57.886 58.200 -0.119 0.000 0.849 196 S CB 1.201 64.398 63.200 -0.005 0.000 1.103 196 S HN 0.777 nan 8.310 nan 0.000 0.455 197 S N 3.060 118.842 115.700 0.137 0.000 2.423 197 S HA -0.043 4.418 4.470 -0.015 0.000 0.231 197 S C 1.619 176.358 174.600 0.231 0.000 1.014 197 S CA 0.523 58.849 58.200 0.209 0.000 0.965 197 S CB -0.484 62.882 63.200 0.277 0.000 0.785 197 S HN 0.749 nan 8.310 nan 0.000 0.495 198 R N 1.697 122.320 120.500 0.205 0.000 2.193 198 R HA 0.034 4.366 4.340 -0.015 0.000 0.229 198 R C 1.574 178.023 176.300 0.249 0.000 1.110 198 R CA 1.134 57.396 56.100 0.270 0.000 0.988 198 R CB -0.540 29.827 30.300 0.112 0.000 0.871 198 R HN 0.431 nan 8.270 nan 0.000 0.458 199 N N 1.305 120.065 118.700 0.101 0.000 2.258 199 N HA -0.200 4.531 4.740 -0.015 0.000 0.187 199 N C 1.605 177.115 175.510 0.000 0.000 1.012 199 N CA 1.323 54.394 53.050 0.035 0.000 0.870 199 N CB -0.283 38.192 38.487 -0.019 0.000 0.977 199 N HN 0.454 nan 8.380 nan 0.000 0.434 200 R N -0.522 119.938 120.500 -0.067 0.000 2.280 200 R HA -0.028 4.303 4.340 -0.015 0.000 0.207 200 R C 0.813 176.895 176.300 -0.363 0.000 1.043 200 R CA 0.769 56.724 56.100 -0.241 0.000 1.006 200 R CB -0.509 29.595 30.300 -0.327 0.000 0.885 200 R HN 0.279 nan 8.270 nan 0.000 0.467 201 Y N 1.469 121.767 120.300 -0.003 0.000 2.523 201 Y HA 0.226 4.767 4.550 -0.015 0.000 0.279 201 Y C 0.840 176.736 175.900 -0.008 0.000 1.139 201 Y CA -0.234 57.863 58.100 -0.005 0.000 1.296 201 Y CB 0.206 38.663 38.460 -0.005 0.000 1.045 201 Y HN -0.108 nan 8.280 nan 0.000 0.538 202 L N 2.465 123.741 121.223 0.088 0.000 2.410 202 L HA 0.079 4.410 4.340 -0.015 0.000 0.273 202 L C 0.203 177.083 176.870 0.017 0.000 1.144 202 L CA -0.587 54.282 54.840 0.048 0.000 0.863 202 L CB 0.032 42.107 42.059 0.028 0.000 1.140 202 L HN 0.230 nan 8.230 nan 0.000 0.463 203 D N 3.742 124.154 120.400 0.019 0.000 2.363 203 D HA 0.087 4.718 4.640 -0.015 0.000 0.240 203 D C -1.965 174.334 176.300 -0.000 0.000 1.236 203 D CA -1.649 52.355 54.000 0.006 0.000 0.927 203 D CB 0.315 41.120 40.800 0.009 0.000 1.150 203 D HN 0.157 nan 8.370 nan 0.000 0.458 204 P HA -0.143 nan 4.420 nan 0.000 0.215 204 P C 1.294 178.591 177.300 -0.005 0.000 1.153 204 P CA 2.476 65.572 63.100 -0.006 0.000 0.853 204 P CB -0.130 31.566 31.700 -0.007 0.000 0.788 205 A N -0.405 122.413 122.820 -0.003 0.000 1.908 205 A HA -0.297 4.014 4.320 -0.015 0.000 0.218 205 A C 2.274 179.856 177.584 -0.003 0.000 1.181 205 A CA 1.887 53.922 52.037 -0.003 0.000 0.627 205 A CB -1.433 17.566 19.000 -0.002 0.000 0.818 205 A HN 0.202 nan 8.150 nan 0.000 0.445 206 Q N -1.486 118.314 119.800 -0.000 0.000 2.079 206 Q HA -0.172 4.159 4.340 -0.015 0.000 0.200 206 Q C 2.350 178.349 176.000 -0.001 0.000 0.974 206 Q CA 1.637 57.441 55.803 0.001 0.000 0.840 206 Q CB -0.114 28.629 28.738 0.009 0.000 0.898 206 Q HN 0.602 nan 8.270 nan 0.000 0.430 207 R N 0.640 121.139 120.500 -0.002 0.000 2.090 207 R HA -0.025 4.306 4.340 -0.015 0.000 0.228 207 R C 1.836 178.132 176.300 -0.008 0.000 1.110 207 R CA 1.479 57.576 56.100 -0.005 0.000 0.973 207 R CB -0.510 29.784 30.300 -0.009 0.000 0.869 207 R HN 0.204 nan 8.270 nan 0.000 0.440 208 A N 0.385 123.201 122.820 -0.007 0.000 1.898 208 A HA 0.064 4.376 4.320 -0.015 0.000 0.216 208 A C 2.365 179.944 177.584 -0.008 0.000 1.181 208 A CA 1.472 53.504 52.037 -0.008 0.000 0.620 208 A CB -0.990 18.005 19.000 -0.007 0.000 0.819 208 A HN 0.469 nan 8.150 nan 0.000 0.442 209 A N -0.067 122.749 122.820 -0.008 0.000 1.972 209 A HA 0.182 4.493 4.320 -0.015 0.000 0.219 209 A C 2.431 180.008 177.584 -0.011 0.000 1.169 209 A CA 1.851 53.882 52.037 -0.009 0.000 0.635 209 A CB -0.910 18.085 19.000 -0.009 0.000 0.810 209 A HN 1.065 nan 8.150 nan 0.000 0.446 210 A N -0.339 122.475 122.820 -0.011 0.000 2.024 210 A HA -0.036 4.275 4.320 -0.015 0.000 0.220 210 A C 2.110 179.686 177.584 -0.013 0.000 1.164 210 A CA 1.692 53.721 52.037 -0.013 0.000 0.643 210 A CB -0.931 18.063 19.000 -0.010 0.000 0.806 210 A HN 0.443 nan 8.150 nan 0.000 0.451 211 V N -0.122 119.786 119.914 -0.011 0.000 2.453 211 V HA -0.330 3.781 4.120 -0.015 0.000 0.252 211 V C 2.954 179.042 176.094 -0.010 0.000 1.068 211 V CA 1.840 64.134 62.300 -0.010 0.000 1.070 211 V CB -1.314 30.503 31.823 -0.009 0.000 0.664 211 V HN 0.638 nan 8.190 nan 0.000 0.461 212 A N -0.347 122.466 122.820 -0.011 0.000 2.024 212 A HA -0.167 4.145 4.320 -0.015 0.000 0.220 212 A C 2.099 179.675 177.584 -0.013 0.000 1.164 212 A CA 1.746 53.776 52.037 -0.011 0.000 0.643 212 A CB -0.427 18.565 19.000 -0.013 0.000 0.806 212 A HN 0.460 nan 8.150 nan 0.000 0.451 213 L N 0.454 121.667 121.223 -0.017 0.000 2.005 213 L HA -0.161 4.170 4.340 -0.015 0.000 0.207 213 L C 3.053 179.917 176.870 -0.011 0.000 1.072 213 L CA 2.409 57.237 54.840 -0.020 0.000 0.744 213 L CB -0.763 41.279 42.059 -0.028 0.000 0.895 213 L HN 0.548 nan 8.230 nan 0.000 0.433 214 S N -0.788 114.909 115.700 -0.006 0.000 2.368 214 S HA -0.108 4.353 4.470 -0.015 0.000 0.224 214 S C 2.174 176.778 174.600 0.008 0.000 1.029 214 S CA 0.688 58.889 58.200 0.002 0.000 0.988 214 S CB -0.862 62.340 63.200 0.003 0.000 0.838 214 S HN 0.311 nan 8.310 nan 0.000 0.462 215 A N 2.451 125.273 122.820 0.004 0.000 1.908 215 A HA 0.140 4.452 4.320 -0.015 0.000 0.218 215 A C 2.551 180.142 177.584 0.012 0.000 1.181 215 A CA 2.067 54.107 52.037 0.006 0.000 0.627 215 A CB -1.551 17.449 19.000 -0.001 0.000 0.818 215 A HN 0.865 nan 8.150 nan 0.000 0.445 216 A N -0.473 122.351 122.820 0.006 0.000 1.902 216 A HA -0.028 4.283 4.320 -0.015 0.000 0.217 216 A C 2.199 179.792 177.584 0.014 0.000 1.181 216 A CA 1.525 53.566 52.037 0.008 0.000 0.623 216 A CB -0.563 18.436 19.000 -0.001 0.000 0.818 216 A HN 0.478 nan 8.150 nan 0.000 0.443 217 L N -1.419 119.810 121.223 0.011 0.000 2.072 217 L HA -0.120 4.212 4.340 -0.015 0.000 0.205 217 L C 2.870 179.756 176.870 0.027 0.000 1.079 217 L CA 1.748 56.593 54.840 0.009 0.000 0.752 217 L CB -0.677 41.381 42.059 -0.001 0.000 0.906 217 L HN 0.468 nan 8.230 nan 0.000 0.436 218 T N -0.569 114.015 114.554 0.049 0.000 2.821 218 T HA -0.109 4.233 4.350 -0.015 0.000 0.267 218 T C 1.881 176.691 174.700 0.182 0.000 1.046 218 T CA 1.267 63.435 62.100 0.112 0.000 1.139 218 T CB 0.038 68.966 68.868 0.099 0.000 0.871 218 T HN 0.400 nan 8.240 nan 0.000 0.454 219 A N 1.199 124.079 122.820 0.100 0.000 1.877 219 A HA 0.173 4.484 4.320 -0.015 0.000 0.216 219 A C 2.727 180.365 177.584 0.090 0.000 1.186 219 A CA 2.102 54.194 52.037 0.091 0.000 0.620 219 A CB -1.377 17.648 19.000 0.041 0.000 0.822 219 A HN 0.638 nan 8.150 nan 0.000 0.443 220 A N -0.124 122.726 122.820 0.050 0.000 1.908 220 A HA 0.085 4.396 4.320 -0.015 0.000 0.218 220 A C 2.517 180.100 177.584 -0.002 0.000 1.181 220 A CA 2.362 54.412 52.037 0.021 0.000 0.627 220 A CB -1.085 17.919 19.000 0.006 0.000 0.818 220 A HN 1.151 nan 8.150 nan 0.000 0.445 221 A N -0.980 121.826 122.820 -0.023 0.000 1.933 221 A HA -0.162 4.149 4.320 -0.015 0.000 0.218 221 A C 1.936 179.377 177.584 -0.239 0.000 1.175 221 A CA 1.963 53.920 52.037 -0.134 0.000 0.628 221 A CB -0.809 18.079 19.000 -0.186 0.000 0.814 221 A HN 0.702 nan 8.150 nan 0.000 0.444 222 H N -0.810 118.257 119.070 -0.006 0.000 2.436 222 H HA 0.247 4.795 4.556 -0.015 0.000 0.294 222 H C 2.319 177.645 175.328 -0.004 0.000 1.048 222 H CA 1.094 57.139 56.048 -0.004 0.000 1.353 222 H CB -0.077 29.683 29.762 -0.003 0.000 1.414 222 H HN 0.504 nan 8.280 nan 0.000 0.536 223 A N 0.835 123.704 122.820 0.082 0.000 2.121 223 A HA -0.000 4.311 4.320 -0.015 0.000 0.218 223 A C 2.363 179.956 177.584 0.015 0.000 1.154 223 A CA 1.090 53.154 52.037 0.045 0.000 0.679 223 A CB -0.753 18.267 19.000 0.034 0.000 0.795 223 A HN 0.457 nan 8.150 nan 0.000 0.458 224 A N 0.042 122.857 122.820 -0.008 0.000 2.121 224 A HA -0.036 4.275 4.320 -0.015 0.000 0.218 224 A C 2.290 179.864 177.584 -0.017 0.000 1.154 224 A CA 2.015 54.039 52.037 -0.021 0.000 0.679 224 A CB -1.300 17.674 19.000 -0.042 0.000 0.795 224 A HN 0.777 nan 8.150 nan 0.000 0.458 225 T N -2.215 112.333 114.554 -0.011 0.000 2.778 225 T HA -0.054 4.287 4.350 -0.015 0.000 0.269 225 T C 1.537 176.238 174.700 0.001 0.000 1.050 225 T CA 1.559 63.657 62.100 -0.003 0.000 1.137 225 T CB -0.434 68.439 68.868 0.008 0.000 0.860 225 T HN 0.640 nan 8.240 nan 0.000 0.468 226 A N 0.881 123.703 122.820 0.004 0.000 2.307 226 A HA 0.649 4.961 4.320 -0.015 0.000 0.218 226 A C 1.242 178.827 177.584 0.001 0.000 1.228 226 A CA 0.283 52.323 52.037 0.005 0.000 0.857 226 A CB -0.791 18.214 19.000 0.009 0.000 0.897 226 A HN 1.462 nan 8.150 nan 0.000 0.495 227 G N -2.740 106.059 108.800 -0.002 0.000 2.555 227 G HA2 0.311 4.262 3.960 -0.015 0.000 0.686 227 G HA3 0.311 4.262 3.960 -0.015 0.000 0.686 227 G C 0.711 175.608 174.900 -0.005 0.000 1.275 227 G CA -0.252 44.845 45.100 -0.004 0.000 0.871 227 G HN 1.196 nan 8.290 nan 0.000 0.603 228 A N -0.499 122.318 122.820 -0.006 0.000 1.902 228 A HA -0.031 4.280 4.320 -0.015 0.000 0.217 228 A C 2.328 179.911 177.584 -0.002 0.000 1.181 228 A CA 2.794 54.827 52.037 -0.006 0.000 0.623 228 A CB -0.538 18.459 19.000 -0.006 0.000 0.818 228 A HN 1.237 nan 8.150 nan 0.000 0.443 229 Q N -0.252 119.548 119.800 -0.000 0.000 2.050 229 Q HA -0.067 4.264 4.340 -0.015 0.000 0.202 229 Q C 2.155 178.157 176.000 0.003 0.000 0.980 229 Q CA 2.260 58.065 55.803 0.002 0.000 0.840 229 Q CB -0.674 28.065 28.738 0.002 0.000 0.898 229 Q HN 0.576 nan 8.270 nan 0.000 0.424 230 A N 0.206 123.028 122.820 0.003 0.000 1.908 230 A HA -0.140 4.171 4.320 -0.015 0.000 0.218 230 A C 2.279 179.867 177.584 0.007 0.000 1.181 230 A CA 2.130 54.171 52.037 0.006 0.000 0.627 230 A CB -1.254 17.750 19.000 0.007 0.000 0.818 230 A HN 0.507 nan 8.150 nan 0.000 0.445 231 A N -0.412 122.410 122.820 0.004 0.000 1.883 231 A HA -0.082 4.229 4.320 -0.015 0.000 0.217 231 A C 2.216 179.802 177.584 0.005 0.000 1.186 231 A CA 1.626 53.664 52.037 0.003 0.000 0.624 231 A CB -0.650 18.345 19.000 -0.007 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.444 232 L N -0.607 120.618 121.223 0.004 0.000 2.056 232 L HA -0.176 4.155 4.340 -0.015 0.000 0.207 232 L C 2.090 178.965 176.870 0.009 0.000 1.078 232 L CA 1.435 56.279 54.840 0.007 0.000 0.749 232 L CB -0.546 41.517 42.059 0.008 0.000 0.901 232 L HN 0.314 nan 8.230 nan 0.000 0.433 233 D N -0.006 120.398 120.400 0.008 0.000 2.144 233 D HA -0.139 4.492 4.640 -0.015 0.000 0.200 233 D C 2.217 178.521 176.300 0.008 0.000 0.978 233 D CA 1.377 55.382 54.000 0.008 0.000 0.833 233 D CB -0.083 40.721 40.800 0.007 0.000 0.961 233 D HN 0.310 nan 8.370 nan 0.000 0.470 234 A N 1.173 123.999 122.820 0.010 0.000 1.877 234 A HA -0.069 4.242 4.320 -0.015 0.000 0.216 234 A C 2.334 179.925 177.584 0.011 0.000 1.186 234 A CA 2.336 54.380 52.037 0.012 0.000 0.620 234 A CB -0.837 18.173 19.000 0.018 0.000 0.822 234 A HN 0.233 nan 8.150 nan 0.000 0.443 235 A N -0.296 122.531 122.820 0.010 0.000 1.883 235 A HA -0.195 4.116 4.320 -0.015 0.000 0.217 235 A C 2.250 179.837 177.584 0.005 0.000 1.186 235 A CA 1.631 53.672 52.037 0.008 0.000 0.624 235 A CB -0.530 18.474 19.000 0.008 0.000 0.822 235 A HN 0.547 nan 8.150 nan 0.000 0.444 236 R N -0.666 119.837 120.500 0.006 0.000 2.091 236 R HA -0.150 4.181 4.340 -0.015 0.000 0.238 236 R C 2.484 178.785 176.300 0.002 0.000 1.136 236 R CA 1.316 57.419 56.100 0.004 0.000 0.959 236 R CB -0.504 29.800 30.300 0.007 0.000 0.856 236 R HN 0.538 nan 8.270 nan 0.000 0.437 237 A N 0.553 123.375 122.820 0.003 0.000 1.902 237 A HA -0.112 4.199 4.320 -0.015 0.000 0.217 237 A C 2.362 179.946 177.584 0.000 0.000 1.181 237 A CA 1.381 53.419 52.037 0.002 0.000 0.623 237 A CB -0.470 18.532 19.000 0.003 0.000 0.818 237 A HN 0.122 nan 8.150 nan 0.000 0.443 238 V N 0.115 120.030 119.914 0.001 0.000 2.295 238 V HA -0.256 3.855 4.120 -0.015 0.000 0.246 238 V C 2.567 178.658 176.094 -0.005 0.000 1.049 238 V CA 1.997 64.296 62.300 -0.001 0.000 1.024 238 V CB -0.836 30.988 31.823 0.001 0.000 0.648 238 V HN 0.573 nan 8.190 nan 0.000 0.447 239 L N -0.136 121.083 121.223 -0.006 0.000 2.079 239 L HA -0.203 4.128 4.340 -0.015 0.000 0.210 239 L C 2.246 179.111 176.870 -0.009 0.000 1.081 239 L CA 1.517 56.351 54.840 -0.011 0.000 0.752 239 L CB -0.746 41.305 42.059 -0.014 0.000 0.896 239 L HN 0.324 nan 8.230 nan 0.000 0.433 240 D N 0.087 120.484 120.400 -0.006 0.000 2.264 240 D HA -0.086 4.545 4.640 -0.015 0.000 0.208 240 D C 2.071 178.369 176.300 -0.005 0.000 0.966 240 D CA 1.193 55.191 54.000 -0.005 0.000 0.864 240 D CB 0.116 40.914 40.800 -0.002 0.000 0.933 240 D HN 0.318 nan 8.370 nan 0.000 0.499 241 A N 0.030 122.848 122.820 -0.005 0.000 2.208 241 A HA 0.378 4.689 4.320 -0.015 0.000 0.209 241 A C 1.141 178.722 177.584 -0.006 0.000 1.161 241 A CA 0.439 52.473 52.037 -0.005 0.000 0.782 241 A CB 0.040 19.037 19.000 -0.004 0.000 0.816 241 A HN 0.155 nan 8.150 nan 0.000 0.477 242 A N 1.265 124.080 122.820 -0.008 0.000 2.305 242 A HA 0.650 4.961 4.320 -0.015 0.000 0.322 242 A C -2.540 175.039 177.584 -0.009 0.000 1.187 242 A CA -1.657 50.375 52.037 -0.009 0.000 0.825 242 A CB 0.436 19.430 19.000 -0.011 0.000 1.164 242 A HN 0.225 nan 8.150 nan 0.000 0.498 243 P HA 0.417 nan 4.420 nan 0.000 0.282 243 P C 0.607 177.902 177.300 -0.008 0.000 1.249 243 P CA 0.798 63.894 63.100 -0.007 0.000 0.806 243 P CB 1.202 32.898 31.700 -0.006 0.000 0.984 244 G N 0.843 109.638 108.800 -0.009 0.000 2.221 244 G HA2 -0.162 3.789 3.960 -0.015 0.000 0.265 244 G HA3 -0.162 3.789 3.960 -0.015 0.000 0.265 244 G C -0.239 174.653 174.900 -0.013 0.000 1.041 244 G CA -0.003 45.091 45.100 -0.009 0.000 0.807 244 G HN 0.526 nan 8.290 nan 0.000 0.502 245 V N 0.328 120.233 119.914 -0.016 0.000 2.305 245 V HA 0.710 4.822 4.120 -0.015 0.000 0.275 245 V C 0.528 176.607 176.094 -0.026 0.000 1.020 245 V CA -0.364 61.922 62.300 -0.023 0.000 0.811 245 V CB 1.392 33.202 31.823 -0.023 0.000 1.031 245 V HN 1.085 nan 8.190 nan 0.000 0.439 246 A N 5.321 128.123 122.820 -0.030 0.000 2.391 246 A HA 0.639 4.950 4.320 -0.015 0.000 0.316 246 A C -0.093 177.465 177.584 -0.044 0.000 1.381 246 A CA -0.327 51.692 52.037 -0.029 0.000 0.998 246 A CB 0.328 19.313 19.000 -0.024 0.000 1.147 246 A HN 0.616 nan 8.150 nan 0.000 0.545 247 V N 3.709 123.597 119.914 -0.043 0.000 2.479 247 V HA 0.032 4.143 4.120 -0.015 0.000 0.281 247 V C 0.652 176.712 176.094 -0.058 0.000 1.031 247 V CA 0.172 62.432 62.300 -0.066 0.000 1.038 247 V CB 0.705 32.500 31.823 -0.047 0.000 0.981 247 V HN 0.908 nan 8.190 nan 0.000 0.478 248 D N 2.903 123.236 120.400 -0.112 0.000 2.149 248 D HA 0.076 4.708 4.640 -0.015 0.000 0.206 248 D C 0.096 176.430 176.300 0.056 0.000 0.967 248 D CA 1.553 55.524 54.000 -0.048 0.000 0.848 248 D CB 0.252 41.006 40.800 -0.076 0.000 0.998 248 D HN 0.731 nan 8.370 nan 0.000 0.474 249 Y N -1.608 118.698 120.300 0.010 0.000 2.609 249 Y HA 0.597 5.138 4.550 -0.015 0.000 0.336 249 Y C -1.655 174.250 175.900 0.008 0.000 1.129 249 Y CA -1.719 56.387 58.100 0.011 0.000 1.040 249 Y CB 1.183 39.654 38.460 0.017 0.000 1.310 249 Y HN -0.225 nan 8.280 nan 0.000 0.460 250 L N 2.303 123.666 121.223 0.232 0.000 2.504 250 L HA 0.638 4.969 4.340 -0.015 0.000 0.265 250 L C -1.752 175.209 176.870 0.151 0.000 0.975 250 L CA -0.315 54.617 54.840 0.153 0.000 0.864 250 L CB 1.577 43.670 42.059 0.057 0.000 1.212 250 L HN 0.761 nan 8.230 nan 0.000 0.416 251 E N 4.467 124.768 120.200 0.169 0.000 2.256 251 E HA 0.387 4.729 4.350 -0.015 0.000 0.268 251 E C -1.614 175.010 176.600 0.041 0.000 0.877 251 E CA -0.804 55.647 56.400 0.084 0.000 0.757 251 E CB 2.994 32.720 29.700 0.044 0.000 1.183 251 E HN 0.548 nan 8.360 nan 0.000 0.418 252 L N 3.681 124.913 121.223 0.015 0.000 2.282 252 L HA 0.435 4.766 4.340 -0.015 0.000 0.288 252 L C -0.636 176.227 176.870 -0.012 0.000 1.033 252 L CA -0.018 54.819 54.840 -0.005 0.000 0.807 252 L CB 0.384 42.439 42.059 -0.006 0.000 1.209 252 L HN 0.363 nan 8.230 nan 0.000 0.423 253 R N 2.005 122.493 120.500 -0.020 0.000 2.869 253 R HA 0.419 4.750 4.340 -0.015 0.000 0.263 253 R C -1.121 175.172 176.300 -0.011 0.000 1.066 253 R CA -0.812 55.280 56.100 -0.014 0.000 0.960 253 R CB 1.157 31.453 30.300 -0.008 0.000 1.221 253 R HN 0.798 nan 8.270 nan 0.000 0.474 254 D N -0.574 119.825 120.400 -0.000 0.000 2.414 254 D HA 0.047 4.679 4.640 -0.015 0.000 0.251 254 D C 1.516 177.838 176.300 0.036 0.000 1.252 254 D CA -0.422 53.583 54.000 0.007 0.000 0.999 254 D CB 0.363 41.166 40.800 0.005 0.000 1.093 254 D HN 0.566 nan 8.370 nan 0.000 0.515 255 I N -3.626 116.975 120.570 0.051 0.000 2.567 255 I HA 0.113 4.275 4.170 -0.015 0.000 0.257 255 I C 1.624 177.851 176.117 0.184 0.000 1.184 255 I CA 1.233 62.607 61.300 0.123 0.000 1.451 255 I CB -0.519 37.544 38.000 0.104 0.000 1.089 255 I HN 0.393 nan 8.210 nan 0.000 0.441 256 G N 0.677 109.525 108.800 0.081 0.000 3.189 256 G HA2 0.389 4.340 3.960 -0.015 0.000 0.225 256 G HA3 0.389 4.340 3.960 -0.015 0.000 0.225 256 G C 0.920 175.832 174.900 0.020 0.000 1.159 256 G CA -0.124 44.993 45.100 0.029 0.000 0.763 256 G HN 0.481 nan 8.290 nan 0.000 0.549 257 L N -1.577 119.681 121.223 0.060 0.000 4.613 257 L HA -0.156 4.175 4.340 -0.015 0.000 0.409 257 L C 1.512 178.376 176.870 -0.010 0.000 1.100 257 L CA -0.114 54.745 54.840 0.032 0.000 1.029 257 L CB -1.968 40.108 42.059 0.029 0.000 2.137 257 L HN 0.331 nan 8.230 nan 0.000 0.713 258 G N -0.091 108.703 108.800 -0.010 0.000 2.588 258 G HA2 0.507 4.458 3.960 -0.015 0.000 0.278 258 G HA3 0.507 4.458 3.960 -0.015 0.000 0.278 258 G C -2.422 172.469 174.900 -0.014 0.000 1.307 258 G CA -0.776 44.313 45.100 -0.018 0.000 1.016 258 G HN -0.007 nan 8.290 nan 0.000 0.503 259 P HA 0.149 nan 4.420 nan 0.000 0.269 259 P C -0.085 177.209 177.300 -0.010 0.000 1.209 259 P CA -0.346 62.746 63.100 -0.013 0.000 0.776 259 P CB 0.583 32.276 31.700 -0.013 0.000 0.876 260 M N 5.755 125.349 119.600 -0.010 0.000 2.246 260 M HA 0.216 4.687 4.480 -0.015 0.000 0.350 260 M C -2.174 174.120 176.300 -0.009 0.000 1.406 260 M CA -2.039 53.255 55.300 -0.010 0.000 1.089 260 M CB -0.465 32.129 32.600 -0.011 0.000 1.782 260 M HN 0.177 nan 8.290 nan 0.000 0.457 261 P HA 0.039 nan 4.420 nan 0.000 0.272 261 P C 0.853 178.149 177.300 -0.008 0.000 1.223 261 P CA -0.258 62.837 63.100 -0.007 0.000 0.784 261 P CB 0.687 32.383 31.700 -0.007 0.000 0.923 262 L N 0.503 121.722 121.223 -0.007 0.000 2.011 262 L HA -0.203 4.128 4.340 -0.015 0.000 0.225 262 L C 1.364 178.230 176.870 -0.007 0.000 1.084 262 L CA 1.904 56.740 54.840 -0.006 0.000 0.791 262 L CB -0.477 41.578 42.059 -0.005 0.000 0.898 262 L HN 0.653 nan 8.230 nan 0.000 0.440 263 N N -1.620 117.076 118.700 -0.007 0.000 2.405 263 N HA 0.553 5.284 4.740 -0.015 0.000 0.285 263 N C -0.195 175.309 175.510 -0.009 0.000 1.262 263 N CA 0.180 53.225 53.050 -0.009 0.000 0.773 263 N CB 2.830 41.312 38.487 -0.007 0.000 1.490 263 N HN 0.189 nan 8.380 nan 0.000 0.486 264 G N -0.057 108.736 108.800 -0.011 0.000 2.352 264 G HA2 -0.096 3.855 3.960 -0.015 0.000 0.324 264 G HA3 -0.096 3.855 3.960 -0.015 0.000 0.324 264 G C -1.407 173.484 174.900 -0.014 0.000 1.249 264 G CA -0.765 44.328 45.100 -0.011 0.000 1.053 264 G HN 0.591 nan 8.290 nan 0.000 0.492 265 S N 0.102 115.795 115.700 -0.011 0.000 2.545 265 S HA 0.703 5.165 4.470 -0.015 0.000 0.275 265 S C 0.722 175.314 174.600 -0.014 0.000 1.299 265 S CA 0.589 58.781 58.200 -0.013 0.000 1.048 265 S CB 1.076 64.274 63.200 -0.004 0.000 0.938 265 S HN 1.742 nan 8.310 nan 0.000 0.496 266 G N 1.390 110.174 108.800 -0.028 0.000 2.827 266 G HA2 0.709 4.660 3.960 -0.015 0.000 0.296 266 G HA3 0.709 4.660 3.960 -0.015 0.000 0.296 266 G C -1.624 173.231 174.900 -0.075 0.000 1.362 266 G CA -0.764 44.315 45.100 -0.036 0.000 0.809 266 G HN 0.511 nan 8.290 nan 0.000 0.522 267 R N -1.115 119.322 120.500 -0.104 0.000 2.628 267 R HA 0.674 5.005 4.340 -0.015 0.000 0.288 267 R C -1.737 174.482 176.300 -0.135 0.000 0.980 267 R CA -0.685 55.292 56.100 -0.205 0.000 0.891 267 R CB 1.718 31.766 30.300 -0.420 0.000 1.188 267 R HN 0.508 nan 8.270 nan 0.000 0.450 268 L N 4.903 126.053 121.223 -0.122 0.000 2.313 268 L HA 0.613 4.944 4.340 -0.015 0.000 0.283 268 L C -1.708 175.140 176.870 -0.038 0.000 1.013 268 L CA -0.379 54.428 54.840 -0.055 0.000 0.816 268 L CB 1.297 43.335 42.059 -0.035 0.000 1.236 268 L HN 0.607 nan 8.230 nan 0.000 0.419 269 L N 5.767 127.013 121.223 0.038 0.000 2.346 269 L HA 0.796 5.127 4.340 -0.015 0.000 0.276 269 L C -0.514 176.467 176.870 0.185 0.000 1.006 269 L CA -0.575 54.340 54.840 0.125 0.000 0.817 269 L CB 1.965 44.159 42.059 0.224 0.000 1.272 269 L HN 0.433 nan 8.230 nan 0.000 0.421 270 V N 1.647 121.606 119.914 0.074 0.000 2.962 270 V HA 0.988 5.099 4.120 -0.015 0.000 0.313 270 V C -1.308 174.562 176.094 -0.374 0.000 1.099 270 V CA -0.265 61.968 62.300 -0.112 0.000 0.971 270 V CB 2.137 33.915 31.823 -0.075 0.000 1.028 270 V HN 0.902 nan 8.190 nan 0.000 0.430 271 A N 3.892 126.272 122.820 -0.734 0.000 2.486 271 A HA 1.052 5.363 4.320 -0.015 0.000 0.300 271 A C -0.697 176.664 177.584 -0.372 0.000 1.048 271 A CA -0.048 51.641 52.037 -0.580 0.000 0.696 271 A CB 1.869 20.366 19.000 -0.839 0.000 1.278 271 A HN 2.253 nan 8.150 nan 0.000 0.405 272 A N 1.553 124.248 122.820 -0.208 0.000 2.572 272 A HA 0.814 5.125 4.320 -0.015 0.000 0.295 272 A C -0.749 176.782 177.584 -0.088 0.000 1.072 272 A CA -0.693 51.265 52.037 -0.132 0.000 0.691 272 A CB 1.270 20.211 19.000 -0.098 0.000 1.291 272 A HN 0.800 nan 8.150 nan 0.000 0.404 273 R N 0.352 120.813 120.500 -0.065 0.000 2.346 273 R HA 0.590 4.921 4.340 -0.015 0.000 0.311 273 R C -1.573 174.707 176.300 -0.033 0.000 0.983 273 R CA -0.510 55.562 56.100 -0.046 0.000 0.880 273 R CB 1.178 31.455 30.300 -0.039 0.000 1.100 273 R HN 0.455 nan 8.270 nan 0.000 0.453 274 L N 3.146 124.354 121.223 -0.025 0.000 2.318 274 L HA 0.369 4.700 4.340 -0.015 0.000 0.277 274 L C 0.994 177.859 176.870 -0.008 0.000 1.008 274 L CA 0.295 55.126 54.840 -0.015 0.000 0.846 274 L CB 1.442 43.495 42.059 -0.010 0.000 1.220 274 L HN 0.953 nan 8.230 nan 0.000 0.423 275 G N 2.702 111.497 108.800 -0.008 0.000 2.602 275 G HA2 -0.401 3.550 3.960 -0.015 0.000 0.310 275 G HA3 -0.401 3.550 3.960 -0.015 0.000 0.310 275 G C 0.738 175.630 174.900 -0.013 0.000 1.183 275 G CA 0.680 45.777 45.100 -0.006 0.000 0.979 275 G HN 0.693 nan 8.290 nan 0.000 0.545 276 T N -1.938 112.607 114.554 -0.014 0.000 3.134 276 T HA 0.518 4.859 4.350 -0.015 0.000 0.260 276 T C 0.557 175.232 174.700 -0.042 0.000 1.027 276 T CA 1.152 63.234 62.100 -0.030 0.000 0.913 276 T CB 0.416 69.262 68.868 -0.037 0.000 1.046 276 T HN 0.710 nan 8.240 nan 0.000 0.553 277 T N 2.666 117.204 114.554 -0.027 0.000 2.749 277 T HA 0.480 4.822 4.350 -0.015 0.000 0.287 277 T C -0.300 174.381 174.700 -0.032 0.000 0.970 277 T CA -0.634 61.449 62.100 -0.029 0.000 0.980 277 T CB 1.646 70.523 68.868 0.015 0.000 0.924 277 T HN 0.238 nan 8.240 nan 0.000 0.456 278 R N 3.471 123.944 120.500 -0.045 0.000 2.254 278 R HA 0.574 4.905 4.340 -0.015 0.000 0.318 278 R C -0.931 175.345 176.300 -0.040 0.000 1.031 278 R CA -0.431 55.639 56.100 -0.050 0.000 0.905 278 R CB 0.339 30.603 30.300 -0.059 0.000 1.050 278 R HN 0.567 nan 8.270 nan 0.000 0.456 279 L N 5.693 126.888 121.223 -0.048 0.000 2.342 279 L HA 0.578 4.909 4.340 -0.015 0.000 0.271 279 L C -0.718 176.118 176.870 -0.056 0.000 1.008 279 L CA -1.007 53.811 54.840 -0.036 0.000 0.818 279 L CB 1.746 43.787 42.059 -0.030 0.000 1.296 279 L HN 0.486 nan 8.230 nan 0.000 0.427 280 L N 1.328 122.536 121.223 -0.025 0.000 2.354 280 L HA 0.704 5.035 4.340 -0.015 0.000 0.264 280 L C -1.248 175.625 176.870 0.004 0.000 1.008 280 L CA -0.632 54.198 54.840 -0.017 0.000 0.819 280 L CB 2.349 44.436 42.059 0.047 0.000 1.339 280 L HN 0.507 nan 8.230 nan 0.000 0.420 281 D N 0.487 120.892 120.400 0.008 0.000 2.622 281 D HA 0.475 5.106 4.640 -0.015 0.000 0.255 281 D C -1.814 174.504 176.300 0.030 0.000 1.246 281 D CA -0.301 53.712 54.000 0.022 0.000 0.795 281 D CB 2.805 43.606 40.800 0.001 0.000 1.369 281 D HN 0.722 nan 8.370 nan 0.000 0.425 282 N N 0.107 118.816 118.700 0.015 0.000 2.823 282 N HA 0.669 5.400 4.740 -0.015 0.000 0.251 282 N C -1.722 173.748 175.510 -0.067 0.000 1.392 282 N CA -0.760 52.269 53.050 -0.035 0.000 0.864 282 N CB 1.856 40.302 38.487 -0.068 0.000 1.481 282 N HN 0.404 nan 8.380 nan 0.000 0.508 283 I N -0.318 120.183 120.570 -0.115 0.000 2.918 283 I HA 0.707 4.868 4.170 -0.015 0.000 0.301 283 I C -0.926 175.107 176.117 -0.139 0.000 1.312 283 I CA -1.062 60.180 61.300 -0.097 0.000 1.007 283 I CB 2.072 40.043 38.000 -0.049 0.000 1.281 283 I HN 0.970 nan 8.210 nan 0.000 0.440 284 A N 6.997 129.750 122.820 -0.111 0.000 2.498 284 A HA 0.533 4.845 4.320 -0.015 0.000 0.239 284 A C -0.711 176.820 177.584 -0.088 0.000 1.068 284 A CA 0.235 52.213 52.037 -0.099 0.000 0.766 284 A CB 0.012 18.979 19.000 -0.055 0.000 1.003 284 A HN 0.454 nan 8.150 nan 0.000 0.497 285 I N 2.146 122.666 120.570 -0.082 0.000 2.499 285 I HA 0.338 4.499 4.170 -0.015 0.000 0.288 285 I C -0.648 175.433 176.117 -0.059 0.000 1.048 285 I CA -0.495 60.760 61.300 -0.074 0.000 1.062 285 I CB 1.836 39.797 38.000 -0.064 0.000 1.238 285 I HN 0.621 nan 8.210 nan 0.000 0.426 286 E N 6.034 126.196 120.200 -0.062 0.000 2.158 286 E HA 0.413 4.755 4.350 -0.015 0.000 0.271 286 E C -0.529 176.047 176.600 -0.040 0.000 0.911 286 E CA -0.795 55.578 56.400 -0.045 0.000 0.767 286 E CB 2.676 32.350 29.700 -0.043 0.000 1.120 286 E HN 0.264 nan 8.360 nan 0.000 0.405 287 I N 2.547 123.100 120.570 -0.029 0.000 2.291 287 I HA 0.348 4.509 4.170 -0.015 0.000 0.292 287 I C 1.017 177.124 176.117 -0.018 0.000 1.064 287 I CA 0.651 61.937 61.300 -0.023 0.000 1.269 287 I CB -0.288 37.702 38.000 -0.018 0.000 1.418 287 I HN 0.684 nan 8.210 nan 0.000 0.485 288 G N 0.000 108.790 108.800 -0.017 0.000 5.446 288 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 288 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925